Molecule SMILES: OC1CCC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.04371, 1.61235, 1.15353
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1027.5736
Zero-point vibrational energy (Hartree): 0.126994
Internal energy at 0 K (Hartree): -437.914076
Internal energy at 298.15 K (Hartree): -437.906836
Enthalpy at 298.15 K (Hartree): -437.905891
Free energy at 298.15 K (Hartree): -437.946099
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1643.1411016261
Atomization energy at 298.15 K (kcal/mol): -1652.818545424
Atomization enthalpy at 298.15 K (kcal/mol): -1661.707837918
Atomization free energy at 298.15 K (kcal/mol): -1533.4732362231