Molecule SMILES: CN(C1CC1O)C(N)=O
Rotational constants A, B, C (GHz): 2.99647, 1.07796, 0.95616
Dipole moment mu (Debye): 3.9502
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1293.358
Zero-point vibrational energy (Hartree): 0.158849
Internal energy at 0 K (Hartree): -456.347608
Internal energy at 298.15 K (Hartree): -456.337952
Enthalpy at 298.15 K (Hartree): -456.337008
Free energy at 298.15 K (Hartree): -456.382444
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1765.896922242
Atomization energy at 298.15 K (kcal/mol): -1776.723335019
Atomization enthalpy at 298.15 K (kcal/mol): -1787.392243037
Atomization free energy at 298.15 K (kcal/mol): -1637.629690079