Molecule SMILES: O=CC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.89043, 1.37057, 1.27869
Dipole moment mu (Debye): 0.9377
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 988.9313
Zero-point vibrational energy (Hartree): 0.125989
Internal energy at 0 K (Hartree): -437.882252
Internal energy at 298.15 K (Hartree): -437.875248
Enthalpy at 298.15 K (Hartree): -437.874304
Free energy at 298.15 K (Hartree): -437.913927
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1623.1712552101
Atomization energy at 298.15 K (kcal/mol): -1632.9967911321
Atomization enthalpy at 298.15 K (kcal/mol): -1641.886711135
Atomization free energy at 298.15 K (kcal/mol): -1513.285016675