Molecule SMILES: CC(=NO)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.62308, 1.0202, 0.87303
Dipole moment mu (Debye): 1.7143
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1407.7658
Zero-point vibrational energy (Hartree): 0.168151
Internal energy at 0 K (Hartree): -440.229842
Internal energy at 298.15 K (Hartree): -440.219556
Enthalpy at 298.15 K (Hartree): -440.218611
Free energy at 298.15 K (Hartree): -440.265706
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -1840.601868692
Atomization energy at 298.15 K (kcal/mol): -1851.922131052
Atomization enthalpy at 298.15 K (kcal/mol): -1863.183407566
Atomization free energy at 298.15 K (kcal/mol): -1706.602341814