Molecule SMILES: CC1C2NC(=O)C12CO
Rotational constants A, B, C (GHz): 2.19237, 1.45576, 1.14945
Dipole moment mu (Debye): 3.2129
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1141.4998
Zero-point vibrational energy (Hartree): 0.147073
Internal energy at 0 K (Hartree): -439.073344
Internal energy at 298.15 K (Hartree): -439.06436
Enthalpy at 298.15 K (Hartree): -439.063415
Free energy at 298.15 K (Hartree): -439.107235
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1742.7405851241
Atomization energy at 298.15 K (kcal/mol): -1753.1007587141
Atomization enthalpy at 298.15 K (kcal/mol): -1763.176043218
Atomization free energy at 298.15 K (kcal/mol): -1620.873944761