Molecule SMILES: N=C1N(CC11CC1)C=O
Rotational constants A, B, C (GHz): 3.82265, 1.15388, 0.95926
Dipole moment mu (Debye): 4.658
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1215.4024
Zero-point vibrational energy (Hartree): 0.13621
Internal energy at 0 K (Hartree): -418.013844
Internal energy at 298.15 K (Hartree): -418.00551
Enthalpy at 298.15 K (Hartree): -418.004566
Free energy at 298.15 K (Hartree): -418.047182
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1693.475481043
Atomization energy at 298.15 K (kcal/mol): -1703.3549827391
Atomization enthalpy at 298.15 K (kcal/mol): -1712.837898747
Atomization free energy at 298.15 K (kcal/mol): -1577.895225842