Molecule SMILES: CN1CC(O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.03901, 1.69437, 1.00903
Dipole moment mu (Debye): 2.4737
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1183.2915
Zero-point vibrational energy (Hartree): 0.15916
Internal energy at 0 K (Hartree): -456.347159
Internal energy at 298.15 K (Hartree): -456.33795
Enthalpy at 298.15 K (Hartree): -456.337006
Free energy at 298.15 K (Hartree): -456.381249
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1765.615170701
Atomization energy at 298.15 K (kcal/mol): -1776.722080001
Atomization enthalpy at 298.15 K (kcal/mol): -1787.390988019
Atomization free energy at 298.15 K (kcal/mol): -1636.879816824