Molecule SMILES: CC(=NO)C1NC1CO
Rotational constants A, B, C (GHz): 2.67189, 0.98707, 0.81132
Dipole moment mu (Debye): 2.1497
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1439.0304
Zero-point vibrational energy (Hartree): 0.157197
Internal energy at 0 K (Hartree): -456.268907
Internal energy at 298.15 K (Hartree): -456.25863
Enthalpy at 298.15 K (Hartree): -456.257686
Free energy at 298.15 K (Hartree): -456.306314
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -1716.511336433
Atomization energy at 298.15 K (kcal/mol): -1726.948066121
Atomization enthalpy at 298.15 K (kcal/mol): -1737.616974139
Atomization free energy at 298.15 K (kcal/mol): -1589.857429909