Molecule SMILES: OC12C3CC1N3C2C=O
Rotational constants A, B, C (GHz): 3.11374, 1.56952, 1.31756
Dipole moment mu (Debye): 0.743
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 975.5301
Zero-point vibrational energy (Hartree): 0.12312
Internal energy at 0 K (Hartree): -437.790133
Internal energy at 298.15 K (Hartree): -437.782581
Enthalpy at 298.15 K (Hartree): -437.781637
Free energy at 298.15 K (Hartree): -437.8224
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1565.3657536391
Atomization energy at 298.15 K (kcal/mol): -1574.8474146291
Atomization enthalpy at 298.15 K (kcal/mol): -1583.737334632
Atomization free energy at 298.15 K (kcal/mol): -1455.8510004321