Molecule SMILES: C#CC12OC1CCC=C2
Rotational constants A, B, C (GHz): 3.58895, 1.33536, 1.1131
Dipole moment mu (Debye): 1.8975
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1105.8506
Zero-point vibrational energy (Hartree): 0.135792
Internal energy at 0 K (Hartree): -384.652158
Internal energy at 298.15 K (Hartree): -384.644363
Enthalpy at 298.15 K (Hartree): -384.643419
Free energy at 298.15 K (Hartree): -384.684158
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1764.065223471
Atomization energy at 298.15 K (kcal/mol): -1774.284207536
Atomization enthalpy at 298.15 K (kcal/mol): -1783.767123544
Atomization free energy at 298.15 K (kcal/mol): -1648.261575066