Molecule SMILES: CC12CNC1=CC(=O)C2
Rotational constants A, B, C (GHz): 3.14243, 1.41766, 1.18118
Dipole moment mu (Debye): 4.8841
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1076.1055
Zero-point vibrational energy (Hartree): 0.148946
Internal energy at 0 K (Hartree): -401.955843
Internal energy at 298.15 K (Hartree): -401.948114
Enthalpy at 298.15 K (Hartree): -401.94717
Free energy at 298.15 K (Hartree): -401.987776
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1805.6835028781
Atomization energy at 298.15 K (kcal/mol): -1816.831827772
Atomization enthalpy at 298.15 K (kcal/mol): -1826.907739785
Atomization free energy at 298.15 K (kcal/mol): -1682.844223565