Molecule SMILES: CC1=CC(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.14427, 1.21088, 0.9755
Dipole moment mu (Debye): 4.0001
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1226.122
Zero-point vibrational energy (Hartree): 0.147603
Internal energy at 0 K (Hartree): -401.942263
Internal energy at 298.15 K (Hartree): -401.933953
Enthalpy at 298.15 K (Hartree): -401.933009
Free energy at 298.15 K (Hartree): -401.975546
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1797.1619306581
Atomization energy at 298.15 K (kcal/mol): -1807.945672823
Atomization enthalpy at 298.15 K (kcal/mol): -1818.021584836
Atomization free energy at 298.15 K (kcal/mol): -1675.1697884951