Molecule SMILES: OC12CC1NC(=O)C=C2
Rotational constants A, B, C (GHz): 3.6518, 1.32878, 1.11136
Dipole moment mu (Debye): 4.3382
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1070.4472
Zero-point vibrational energy (Hartree): 0.12516
Internal energy at 0 K (Hartree): -437.910603
Internal energy at 298.15 K (Hartree): -437.902925
Enthalpy at 298.15 K (Hartree): -437.901981
Free energy at 298.15 K (Hartree): -437.942539
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1640.961762869
Atomization energy at 298.15 K (kcal/mol): -1650.364357725
Atomization enthalpy at 298.15 K (kcal/mol): -1659.254277728
Atomization free energy at 298.15 K (kcal/mol): -1531.2393041831