Molecule SMILES: O=C1CC2CNC2=C1
Rotational constants A, B, C (GHz): 5.47341, 1.6481, 1.33686
Dipole moment mu (Debye): 4.8871
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 878.8061
Zero-point vibrational energy (Hartree): 0.121288
Internal energy at 0 K (Hartree): -362.664288
Internal energy at 298.15 K (Hartree): -362.657995
Enthalpy at 298.15 K (Hartree): -362.657051
Free energy at 298.15 K (Hartree): -362.694675
Heat capacity at 298.15 K (cal/mol K): 24.726
Atomization energy at 0 K (kcal/mol): -1526.9207872451
Atomization energy at 298.15 K (kcal/mol): -1536.303929322
Atomization enthalpy at 298.15 K (kcal/mol): -1544.601480829
Atomization free energy at 298.15 K (kcal/mol): -1425.609459195