Molecule SMILES: ON=C1CC2COC2C1
Rotational constants A, B, C (GHz): 3.30953, 1.22324, 1.10111
Dipole moment mu (Debye): 1.7396
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1143.253
Zero-point vibrational energy (Hartree): 0.148573
Internal energy at 0 K (Hartree): -439.03992
Internal energy at 298.15 K (Hartree): -439.032099
Enthalpy at 298.15 K (Hartree): -439.031155
Free energy at 298.15 K (Hartree): -439.072663
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1721.766724308
Atomization energy at 298.15 K (kcal/mol): -1732.856690865
Atomization enthalpy at 298.15 K (kcal/mol): -1742.932602878
Atomization free energy at 298.15 K (kcal/mol): -1599.179703613