Molecule SMILES: CC12CN1C(=O)NC2
Rotational constants A, B, C (GHz): 4.09943, 1.8628, 1.54677
Dipole moment mu (Debye): 4.8887
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 847.2973
Zero-point vibrational energy (Hartree): 0.13186
Internal energy at 0 K (Hartree): -379.946833
Internal energy at 298.15 K (Hartree): -379.939628
Enthalpy at 298.15 K (Hartree): -379.938684
Free energy at 298.15 K (Hartree): -379.978086
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1555.2735263921
Atomization energy at 298.15 K (kcal/mol): -1564.9723054961
Atomization enthalpy at 298.15 K (kcal/mol): -1573.8628530081
Atomization free energy at 298.15 K (kcal/mol): -1447.512033331