Molecule SMILES: O=C1CC2NC2CC=C1
Rotational constants A, B, C (GHz): 2.73062, 1.54828, 1.0712
Dipole moment mu (Debye): 3.4642
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1105.5036
Zero-point vibrational energy (Hartree): 0.150224
Internal energy at 0 K (Hartree): -401.951604
Internal energy at 298.15 K (Hartree): -401.944161
Enthalpy at 298.15 K (Hartree): -401.943217
Free energy at 298.15 K (Hartree): -401.983542
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1803.023492227
Atomization energy at 298.15 K (kcal/mol): -1814.351284695
Atomization enthalpy at 298.15 K (kcal/mol): -1824.427196708
Atomization free energy at 298.15 K (kcal/mol): -1680.187350459