Molecule SMILES: CC1=CC2(NC2C1)C=O
Rotational constants A, B, C (GHz): 2.99693, 1.2705, 1.00209
Dipole moment mu (Debye): 2.9332
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1210.8512
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -401.951436
Internal energy at 298.15 K (Hartree): -401.943182
Enthalpy at 298.15 K (Hartree): -401.942238
Free energy at 298.15 K (Hartree): -401.984225
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1802.918070715
Atomization energy at 298.15 K (kcal/mol): -1813.736953384
Atomization enthalpy at 298.15 K (kcal/mol): -1823.812865397
Atomization free energy at 298.15 K (kcal/mol): -1680.615939106