Molecule SMILES: O=C1C2CC1NC(=O)C2
Rotational constants A, B, C (GHz): 2.96972, 1.40692, 1.39498
Dipole moment mu (Debye): 3.4038
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 989.4364
Zero-point vibrational energy (Hartree): 0.12596
Internal energy at 0 K (Hartree): -437.925263
Internal energy at 298.15 K (Hartree): -437.917977
Enthalpy at 298.15 K (Hartree): -437.917033
Free energy at 298.15 K (Hartree): -437.957183
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1650.161044809
Atomization energy at 298.15 K (kcal/mol): -1659.8096231931
Atomization enthalpy at 298.15 K (kcal/mol): -1668.699543196
Atomization free energy at 298.15 K (kcal/mol): -1540.4285459791