Molecule SMILES: O=C1CC2CCNC2=C1
Rotational constants A, B, C (GHz): 4.23327, 1.22052, 0.98813
Dipole moment mu (Debye): 6.1586
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1170.7672
Zero-point vibrational energy (Hartree): 0.151117
Internal energy at 0 K (Hartree): -402.0046
Internal energy at 298.15 K (Hartree): -401.997264
Enthalpy at 298.15 K (Hartree): -401.996319
Free energy at 298.15 K (Hartree): -402.036372
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1836.278959191
Atomization energy at 298.15 K (kcal/mol): -1847.673895122
Atomization enthalpy at 298.15 K (kcal/mol): -1857.749179626
Atomization free energy at 298.15 K (kcal/mol): -1713.338650929