Molecule SMILES: CC1=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.67655, 1.95104, 1.38694
Dipole moment mu (Debye): 4.3799
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 878.5934
Zero-point vibrational energy (Hartree): 0.119614
Internal energy at 0 K (Hartree): -362.666693
Internal energy at 298.15 K (Hartree): -362.659765
Enthalpy at 298.15 K (Hartree): -362.658821
Free energy at 298.15 K (Hartree): -362.697724
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1528.4299463901
Atomization energy at 298.15 K (kcal/mol): -1537.414620252
Atomization enthalpy at 298.15 K (kcal/mol): -1545.712171759
Atomization free energy at 298.15 K (kcal/mol): -1427.522734136