Molecule SMILES: OCC#CC1CC1O
Rotational constants A, B, C (GHz): 4.66062, 0.90465, 0.85389
Dipole moment mu (Debye): 2.3058
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1354.9669
Zero-point vibrational energy (Hartree): 0.128479
Internal energy at 0 K (Hartree): -383.682503
Internal energy at 298.15 K (Hartree): -383.673457
Enthalpy at 298.15 K (Hartree): -383.672513
Free energy at 298.15 K (Hartree): -383.717613
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1550.2791822611
Atomization energy at 298.15 K (kcal/mol): -1558.823344805
Atomization enthalpy at 298.15 K (kcal/mol): -1567.713892317
Atomization free energy at 298.15 K (kcal/mol): -1445.298181579