Molecule SMILES: OC1C2C3CC(=O)C1N23
Rotational constants A, B, C (GHz): 2.504, 1.96884, 1.52709
Dipole moment mu (Debye): 2.1498
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 897.4021
Zero-point vibrational energy (Hartree): 0.125561
Internal energy at 0 K (Hartree): -437.86377
Internal energy at 298.15 K (Hartree): -437.856738
Enthalpy at 298.15 K (Hartree): -437.855793
Free energy at 298.15 K (Hartree): -437.895153
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1611.5736338721
Atomization energy at 298.15 K (kcal/mol): -1621.3815995421
Atomization enthalpy at 298.15 K (kcal/mol): -1630.270892036
Atomization free energy at 298.15 K (kcal/mol): -1501.504162709