Molecule SMILES: CC12NC1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.20934, 1.89905, 1.26556
Dipole moment mu (Debye): 4.0091
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1011.0069
Zero-point vibrational energy (Hartree): 0.122568
Internal energy at 0 K (Hartree): -437.825366
Internal energy at 298.15 K (Hartree): -437.817224
Enthalpy at 298.15 K (Hartree): -437.81628
Free energy at 298.15 K (Hartree): -437.857996
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1587.474778236
Atomization energy at 298.15 K (kcal/mol): -1596.5862089161
Atomization enthalpy at 298.15 K (kcal/mol): -1605.476128919
Atomization free energy at 298.15 K (kcal/mol): -1478.187810796