Molecule SMILES: OC12CC1C1C2N1C=O
Rotational constants A, B, C (GHz): 4.73424, 1.04715, 0.98924
Dipole moment mu (Debye): 3.4405
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1185.6645
Zero-point vibrational energy (Hartree): 0.122546
Internal energy at 0 K (Hartree): -437.805761
Internal energy at 298.15 K (Hartree): -437.797921
Enthalpy at 298.15 K (Hartree): -437.796977
Free energy at 298.15 K (Hartree): -437.838103
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1575.1724642911
Atomization energy at 298.15 K (kcal/mol): -1584.473402689
Atomization enthalpy at 298.15 K (kcal/mol): -1593.363322692
Atomization free energy at 298.15 K (kcal/mol): -1465.704774259