Molecule SMILES: CC1(C=O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.36986, 1.22013, 1.11684
Dipole moment mu (Debye): 3.3848
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1105.1334
Zero-point vibrational energy (Hartree): 0.122664
Internal energy at 0 K (Hartree): -437.887217
Internal energy at 298.15 K (Hartree): -437.878837
Enthalpy at 298.15 K (Hartree): -437.877893
Free energy at 298.15 K (Hartree): -437.920348
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1626.2868373951
Atomization energy at 298.15 K (kcal/mol): -1635.248920933
Atomization enthalpy at 298.15 K (kcal/mol): -1644.138840936
Atomization free energy at 298.15 K (kcal/mol): -1517.314251964