Molecule SMILES: O=CC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.60919, 1.5805, 1.37255
Dipole moment mu (Debye): 3.2557
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 940.8964
Zero-point vibrational energy (Hartree): 0.125437
Internal energy at 0 K (Hartree): -400.672475
Internal energy at 298.15 K (Hartree): -400.66595
Enthalpy at 298.15 K (Hartree): -400.665006
Free energy at 298.15 K (Hartree): -400.703542
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1628.2101524801
Atomization energy at 298.15 K (kcal/mol): -1638.3368927221
Atomization enthalpy at 298.15 K (kcal/mol): -1647.226812725
Atomization free energy at 298.15 K (kcal/mol): -1518.1984121451