Molecule SMILES: CC1NC(=O)C(=O)C1C
Rotational constants A, B, C (GHz): 2.24294, 1.64205, 1.06534
Dipole moment mu (Debye): 5.8292
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1141.8292
Zero-point vibrational energy (Hartree): 0.147527
Internal energy at 0 K (Hartree): -439.148357
Internal energy at 298.15 K (Hartree): -439.139528
Enthalpy at 298.15 K (Hartree): -439.138584
Free energy at 298.15 K (Hartree): -439.181943
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1789.811917741
Atomization energy at 298.15 K (kcal/mol): -1800.269355226
Atomization enthalpy at 298.15 K (kcal/mol): -1810.345267239
Atomization free energy at 298.15 K (kcal/mol): -1667.753887133