Molecule SMILES: CC(=NO)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.11615, 1.42549, 0.95218
Dipole moment mu (Debye): 2.0657
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1270.0822
Zero-point vibrational energy (Hartree): 0.169118
Internal energy at 0 K (Hartree): -440.232408
Internal energy at 298.15 K (Hartree): -440.222597
Enthalpy at 298.15 K (Hartree): -440.221652
Free energy at 298.15 K (Hartree): -440.267019
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -1842.2120567861
Atomization energy at 298.15 K (kcal/mol): -1853.830385921
Atomization enthalpy at 298.15 K (kcal/mol): -1865.091662435
Atomization free energy at 298.15 K (kcal/mol): -1707.426261131