Molecule SMILES: CC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.92684, 2.02665, 1.83678
Dipole moment mu (Debye): 2.0576
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 794.0906
Zero-point vibrational energy (Hartree): 0.144767
Internal energy at 0 K (Hartree): -363.858162
Internal energy at 298.15 K (Hartree): -363.851683
Enthalpy at 298.15 K (Hartree): -363.850739
Free energy at 298.15 K (Hartree): -363.888395
Heat capacity at 298.15 K (cal/mol K): 25.919
Atomization energy at 0 K (kcal/mol): -1648.235847197
Atomization energy at 298.15 K (kcal/mol): -1659.279378088
Atomization enthalpy at 298.15 K (kcal/mol): -1668.762921605
Atomization free energy at 298.15 K (kcal/mol): -1533.4569209891