Molecule SMILES: Cc1[nH]c(c(n1)C=O)N
Rotational constants A, B, C (GHz): 2.44343, 1.38715, 0.89119
Dipole moment mu (Debye): 7.5981
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1253.7238
Zero-point vibrational energy (Hartree): 0.124569
Internal energy at 0 K (Hartree): -434.124031
Internal energy at 298.15 K (Hartree): -434.11521
Enthalpy at 298.15 K (Hartree): -434.114266
Free energy at 298.15 K (Hartree): -434.157527
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1614.014643882
Atomization energy at 298.15 K (kcal/mol): -1622.699368442
Atomization enthalpy at 298.15 K (kcal/mol): -1631.589288445
Atomization free energy at 298.15 K (kcal/mol): -1504.91090907