Molecule SMILES: CC1=CC(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.57986, 1.558, 1.12243
Dipole moment mu (Debye): 4.6231
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1116.4137
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -401.961671
Internal energy at 298.15 K (Hartree): -401.953182
Enthalpy at 298.15 K (Hartree): -401.952238
Free energy at 298.15 K (Hartree): -401.994425
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1809.3406253301
Atomization energy at 298.15 K (kcal/mol): -1820.0120433841
Atomization enthalpy at 298.15 K (kcal/mol): -1830.087955397
Atomization free energy at 298.15 K (kcal/mol): -1687.016530906