Molecule SMILES: C#CC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 2.97025, 1.41319, 1.02508
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1147.9998
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -384.6324
Internal energy at 298.15 K (Hartree): -384.624539
Enthalpy at 298.15 K (Hartree): -384.623594
Free energy at 298.15 K (Hartree): -384.664833
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1751.6669006491
Atomization energy at 298.15 K (kcal/mol): -1761.8444691201
Atomization enthalpy at 298.15 K (kcal/mol): -1771.326757619
Atomization free energy at 298.15 K (kcal/mol): -1636.1349636411