Molecule SMILES: CC(=NO)C1NCC1O
Rotational constants A, B, C (GHz): 3.17007, 1.00602, 0.93936
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1320.843
Zero-point vibrational energy (Hartree): 0.15826
Internal energy at 0 K (Hartree): -456.273645
Internal energy at 298.15 K (Hartree): -456.264165
Enthalpy at 298.15 K (Hartree): -456.263221
Free energy at 298.15 K (Hartree): -456.308194
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1719.484474075
Atomization energy at 298.15 K (kcal/mol): -1730.421328436
Atomization enthalpy at 298.15 K (kcal/mol): -1741.090236454
Atomization free energy at 298.15 K (kcal/mol): -1591.037146829