Molecule SMILES: OCC#CC1CC(O)C1
Rotational constants A, B, C (GHz): 6.12697, 0.53335, 0.53095
Dipole moment mu (Debye): 1.0409
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 2069.5552
Zero-point vibrational energy (Hartree): 0.157937
Internal energy at 0 K (Hartree): -422.975687
Internal energy at 298.15 K (Hartree): -422.965793
Enthalpy at 298.15 K (Hartree): -422.964849
Free energy at 298.15 K (Hartree): -423.012488
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1830.0641100551
Atomization energy at 298.15 K (kcal/mol): -1840.7424307081
Atomization enthalpy at 298.15 K (kcal/mol): -1851.411338726
Atomization free energy at 298.15 K (kcal/mol): -1703.646146915