Molecule SMILES: ON=C1CCC(O)C1O
Rotational constants A, B, C (GHz): 3.32155, 1.11618, 0.93249
Dipole moment mu (Debye): 2.1691
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1246.9759
Zero-point vibrational energy (Hartree): 0.147086
Internal energy at 0 K (Hartree): -476.189784
Internal energy at 298.15 K (Hartree): -476.180802
Enthalpy at 298.15 K (Hartree): -476.179858
Free energy at 298.15 K (Hartree): -476.223436
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1679.131880321
Atomization energy at 298.15 K (kcal/mol): -1689.4926814201
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5685934331
Atomization free energy at 298.15 K (kcal/mol): -1556.859241635