Molecule SMILES: CC12NC1(C)C(=O)C2O
Rotational constants A, B, C (GHz): 2.04215, 1.84496, 1.2139
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1075.9938
Zero-point vibrational energy (Hartree): 0.145385
Internal energy at 0 K (Hartree): -439.069234
Internal energy at 298.15 K (Hartree): -439.059835
Enthalpy at 298.15 K (Hartree): -439.058891
Free energy at 298.15 K (Hartree): -439.10317
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1740.161523134
Atomization energy at 298.15 K (kcal/mol): -1750.2612804891
Atomization enthalpy at 298.15 K (kcal/mol): -1760.337192502
Atomization free energy at 298.15 K (kcal/mol): -1618.323120676