Molecule SMILES: CC1(O)C2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.43111, 1.54982, 1.28104
Dipole moment mu (Debye): 4.1826
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1060.2996
Zero-point vibrational energy (Hartree): 0.145458
Internal energy at 0 K (Hartree): -439.082119
Internal energy at 298.15 K (Hartree): -439.072905
Enthalpy at 298.15 K (Hartree): -439.071961
Free energy at 298.15 K (Hartree): -439.11541
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1748.246976599
Atomization energy at 298.15 K (kcal/mol): -1758.462823119
Atomization enthalpy at 298.15 K (kcal/mol): -1768.538735132
Atomization free energy at 298.15 K (kcal/mol): -1626.003830836