Molecule SMILES: COC1(C)C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.74135, 1.40316, 1.20361
Dipole moment mu (Debye): 4.7842
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1102.5208
Zero-point vibrational energy (Hartree): 0.146101
Internal energy at 0 K (Hartree): -439.066026
Internal energy at 298.15 K (Hartree): -439.057229
Enthalpy at 298.15 K (Hartree): -439.056285
Free energy at 298.15 K (Hartree): -439.099336
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1738.1484742621
Atomization energy at 298.15 K (kcal/mol): -1748.6259920351
Atomization enthalpy at 298.15 K (kcal/mol): -1758.701904048
Atomization free energy at 298.15 K (kcal/mol): -1615.9172511701