Molecule SMILES: O=C1C2CCC1N=CO2
Rotational constants A, B, C (GHz): 2.25138, 1.94099, 1.83738
Dipole moment mu (Debye): 2.8939
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 874.7252
Zero-point vibrational energy (Hartree): 0.127266
Internal energy at 0 K (Hartree): -437.913862
Internal energy at 298.15 K (Hartree): -437.907042
Enthalpy at 298.15 K (Hartree): -437.906098
Free energy at 298.15 K (Hartree): -437.945197
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1643.0068147001
Atomization energy at 298.15 K (kcal/mol): -1652.9478122781
Atomization enthalpy at 298.15 K (kcal/mol): -1661.837732281
Atomization free energy at 298.15 K (kcal/mol): -1532.9072231051