Molecule SMILES: O=CNCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.22091, 0.80558, 0.79388
Dipole moment mu (Debye): 3.7388
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1472.7576
Zero-point vibrational energy (Hartree): 0.161215
Internal energy at 0 K (Hartree): -419.145665
Internal energy at 298.15 K (Hartree): -419.137489
Enthalpy at 298.15 K (Hartree): -419.136545
Free energy at 298.15 K (Hartree): -419.180112
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1775.851725018
Atomization energy at 298.15 K (kcal/mol): -1787.6074786241
Atomization enthalpy at 298.15 K (kcal/mol): -1798.276386642
Atomization free energy at 298.15 K (kcal/mol): -1647.5964155261