Molecule SMILES: CC1N2C3C(C2=O)C13C
Rotational constants A, B, C (GHz): 2.6712, 1.70229, 1.34567
Dipole moment mu (Debye): 4.4935
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1010.8975
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -401.91133
Internal energy at 298.15 K (Hartree): -401.903183
Enthalpy at 298.15 K (Hartree): -401.902239
Free energy at 298.15 K (Hartree): -401.943646
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1777.7511947611
Atomization energy at 298.15 K (kcal/mol): -1788.6372208931
Atomization enthalpy at 298.15 K (kcal/mol): -1798.713132906
Atomization free energy at 298.15 K (kcal/mol): -1655.152251395