Molecule SMILES: O=C1CC2CCN2C=C1
Rotational constants A, B, C (GHz): 3.66562, 1.34708, 1.04057
Dipole moment mu (Debye): 5.2003
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1129.3595
Zero-point vibrational energy (Hartree): 0.15012
Internal energy at 0 K (Hartree): -401.969102
Internal energy at 298.15 K (Hartree): -401.961654
Enthalpy at 298.15 K (Hartree): -401.96071
Free energy at 298.15 K (Hartree): -402.001233
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1814.0036447091
Atomization energy at 298.15 K (kcal/mol): -1825.3282996321
Atomization enthalpy at 298.15 K (kcal/mol): -1835.404211645
Atomization free energy at 298.15 K (kcal/mol): -1691.2886121781