Molecule SMILES: ON=C1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 3.08061, 1.61775, 1.27813
Dipole moment mu (Debye): 1.0977
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 981.3185
Zero-point vibrational energy (Hartree): 0.123693
Internal energy at 0 K (Hartree): -437.786308
Internal energy at 298.15 K (Hartree): -437.778784
Enthalpy at 298.15 K (Hartree): -437.777839
Free energy at 298.15 K (Hartree): -437.817881
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1562.9655317141
Atomization energy at 298.15 K (kcal/mol): -1572.464762956
Atomization enthalpy at 298.15 K (kcal/mol): -1581.35405545
Atomization free energy at 298.15 K (kcal/mol): -1453.015287261