Molecule SMILES: O=C1NC=CC2CC1C2
Rotational constants A, B, C (GHz): 2.66475, 1.81604, 1.29816
Dipole moment mu (Debye): 2.8793
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 991.7915
Zero-point vibrational energy (Hartree): 0.15164
Internal energy at 0 K (Hartree): -401.982668
Internal energy at 298.15 K (Hartree): -401.975599
Enthalpy at 298.15 K (Hartree): -401.974655
Free energy at 298.15 K (Hartree): -402.013986
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1822.516431803
Atomization energy at 298.15 K (kcal/mol): -1834.078912637
Atomization enthalpy at 298.15 K (kcal/mol): -1844.15482465
Atomization free energy at 298.15 K (kcal/mol): -1699.291234455