Molecule SMILES: OC1CCC=C1
Rotational constants A, B, C (GHz): 6.1547, 3.46524, 2.63178
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 54.16
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 528.2233
Zero-point vibrational energy (Hartree): 0.121083
Internal energy at 0 K (Hartree): -270.441145
Internal energy at 298.15 K (Hartree): -270.435384
Enthalpy at 298.15 K (Hartree): -270.43444
Free energy at 298.15 K (Hartree): -270.470414
Heat capacity at 298.15 K (cal/mol K): 21.367
Atomization energy at 0 K (kcal/mol): -1343.196819698
Atomization energy at 298.15 K (kcal/mol): -1352.02461631
Atomization enthalpy at 298.15 K (kcal/mol): -1359.73042683
Atomization free energy at 298.15 K (kcal/mol): -1253.060799429