Molecule SMILES: CCC#CC1(COC1)C
Rotational constants A, B, C (GHz): 3.56721, 0.71763, 0.68951
Dipole moment mu (Debye): 2.0225
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1769.2303
Zero-point vibrational energy (Hartree): 0.180724
Internal energy at 0 K (Hartree): -387.0499
Internal energy at 298.15 K (Hartree): -387.03958
Enthalpy at 298.15 K (Hartree): -387.038636
Free energy at 298.15 K (Hartree): -387.087566
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -2012.966668321
Atomization energy at 298.15 K (kcal/mol): -2025.1554031371
Atomization enthalpy at 298.15 K (kcal/mol): -2037.010303165
Atomization free energy at 298.15 K (kcal/mol): -1873.9765623661