Molecule SMILES: O=C1C2CC3C2N13
Rotational constants A, B, C (GHz): 5.85186, 3.03253, 2.62661
Dipole moment mu (Debye): 4.2036
Isotropic polarizability alpha (Bohr^3): 52.98
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 536.8954
Zero-point vibrational energy (Hartree): 0.091459
Internal energy at 0 K (Hartree): -323.329385
Internal energy at 298.15 K (Hartree): -323.324398
Enthalpy at 298.15 K (Hartree): -323.323454
Free energy at 298.15 K (Hartree): -323.357973
Heat capacity at 298.15 K (cal/mol K): 19.383
Atomization energy at 0 K (kcal/mol): -1220.95681148
Atomization energy at 298.15 K (kcal/mol): -1228.49319457
Atomization enthalpy at 298.15 K (kcal/mol): -1235.012385571
Atomization free energy at 298.15 K (kcal/mol): -1141.014674916