Molecule SMILES: O=CNC1CCC1C=O
Rotational constants A, B, C (GHz): 2.32081, 1.1372, 0.87124
Dipole moment mu (Debye): 3.8705
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1339.5474
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -439.105647
Internal energy at 298.15 K (Hartree): -439.096492
Enthalpy at 298.15 K (Hartree): -439.095548
Free energy at 298.15 K (Hartree): -439.141256
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1763.011008351
Atomization energy at 298.15 K (kcal/mol): -1773.263877902
Atomization enthalpy at 298.15 K (kcal/mol): -1783.339789915
Atomization free energy at 298.15 K (kcal/mol): -1642.22242845