Molecule SMILES: O=C1CC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.84692, 1.78679, 1.55438
Dipole moment mu (Debye): 3.6036
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 893.1237
Zero-point vibrational energy (Hartree): 0.127278
Internal energy at 0 K (Hartree): -437.925722
Internal energy at 298.15 K (Hartree): -437.919176
Enthalpy at 298.15 K (Hartree): -437.918232
Free energy at 298.15 K (Hartree): -437.956621
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1650.4490714401
Atomization energy at 298.15 K (kcal/mol): -1660.562006484
Atomization enthalpy at 298.15 K (kcal/mol): -1669.451926487
Atomization free energy at 298.15 K (kcal/mol): -1540.075885921