Molecule SMILES: CC1C2C3NC(=O)C2C13
Rotational constants A, B, C (GHz): 5.08636, 1.19518, 1.10183
Dipole moment mu (Debye): 3.9126
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1119.8932
Zero-point vibrational energy (Hartree): 0.149615
Internal energy at 0 K (Hartree): -401.93837
Internal energy at 298.15 K (Hartree): -401.931162
Enthalpy at 298.15 K (Hartree): -401.930218
Free energy at 298.15 K (Hartree): -401.96971
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1794.7190381211
Atomization energy at 298.15 K (kcal/mol): -1806.194295204
Atomization enthalpy at 298.15 K (kcal/mol): -1816.270207217
Atomization free energy at 298.15 K (kcal/mol): -1671.5076459711