Molecule SMILES: CC1C2C3NC3C12C=O
Rotational constants A, B, C (GHz): 2.60768, 1.51647, 1.20345
Dipole moment mu (Debye): 2.8492
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1080.4758
Zero-point vibrational energy (Hartree): 0.146584
Internal energy at 0 K (Hartree): -401.870178
Internal energy at 298.15 K (Hartree): -401.861803
Enthalpy at 298.15 K (Hartree): -401.860859
Free energy at 298.15 K (Hartree): -401.903794
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1751.927944393
Atomization energy at 298.15 K (kcal/mol): -1762.6708984731
Atomization enthalpy at 298.15 K (kcal/mol): -1772.746810486
Atomization free energy at 298.15 K (kcal/mol): -1630.144762727