Molecule SMILES: O=C1OC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.43943, 1.462, 1.18001
Dipole moment mu (Debye): 4.9312
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1043.7567
Zero-point vibrational energy (Hartree): 0.138288
Internal energy at 0 K (Hartree): -421.862476
Internal energy at 298.15 K (Hartree): -421.855391
Enthalpy at 298.15 K (Hartree): -421.854446
Free energy at 298.15 K (Hartree): -421.894175
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1759.3658085701
Atomization energy at 298.15 K (kcal/mol): -1770.029696516
Atomization enthalpy at 298.15 K (kcal/mol): -1779.511985015
Atomization free energy at 298.15 K (kcal/mol): -1643.117256284