Molecule SMILES: CC1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.66611, 2.01974, 1.50149
Dipole moment mu (Debye): 4.1439
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 835.2653
Zero-point vibrational energy (Hartree): 0.119796
Internal energy at 0 K (Hartree): -399.821062
Internal energy at 298.15 K (Hartree): -399.814126
Enthalpy at 298.15 K (Hartree): -399.813182
Free energy at 298.15 K (Hartree): -399.852124
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1488.622030448
Atomization energy at 298.15 K (kcal/mol): -1497.601056729
Atomization enthalpy at 298.15 K (kcal/mol): -1505.898608236
Atomization free energy at 298.15 K (kcal/mol): -1387.478247301