Molecule SMILES: O=CC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.30981, 1.92974, 1.5676
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 784.3273
Zero-point vibrational energy (Hartree): 0.09579
Internal energy at 0 K (Hartree): -398.598749
Internal energy at 298.15 K (Hartree): -398.592422
Enthalpy at 298.15 K (Hartree): -398.591478
Free energy at 298.15 K (Hartree): -398.629312
Heat capacity at 298.15 K (cal/mol K): 23.596
Atomization energy at 0 K (kcal/mol): -1349.4612420451
Atomization energy at 298.15 K (kcal/mol): -1357.0453158191
Atomization enthalpy at 298.15 K (kcal/mol): -1364.156875316
Atomization free energy at 298.15 K (kcal/mol): -1261.3752936791