Molecule SMILES: ON=C1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.77101, 1.45699, 1.14432
Dipole moment mu (Debye): 0.795
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1098.203
Zero-point vibrational energy (Hartree): 0.147367
Internal energy at 0 K (Hartree): -439.010192
Internal energy at 298.15 K (Hartree): -439.001846
Enthalpy at 298.15 K (Hartree): -439.000902
Free energy at 298.15 K (Hartree): -439.043146
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1703.112136756
Atomization energy at 298.15 K (kcal/mol): -1713.872661088
Atomization enthalpy at 298.15 K (kcal/mol): -1723.948573101
Atomization free energy at 298.15 K (kcal/mol): -1580.65752046