Molecule SMILES: COCC#CC1CC1O
Rotational constants A, B, C (GHz): 4.24388, 0.63532, 0.57994
Dipole moment mu (Debye): 2.1122
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1938.3171
Zero-point vibrational energy (Hartree): 0.156088
Internal energy at 0 K (Hartree): -422.961505
Internal energy at 298.15 K (Hartree): -422.950971
Enthalpy at 298.15 K (Hartree): -422.950027
Free energy at 298.15 K (Hartree): -422.999677
Heat capacity at 298.15 K (cal/mol K): 35.95
Atomization energy at 0 K (kcal/mol): -1821.1647774171
Atomization energy at 298.15 K (kcal/mol): -1831.4414923101
Atomization enthalpy at 298.15 K (kcal/mol): -1842.110400328
Atomization free energy at 298.15 K (kcal/mol): -1695.6071291161