Molecule SMILES: CC1CC=CCO1
Rotational constants A, B, C (GHz): 4.72979, 2.4736, 1.73387
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 750.24
Zero-point vibrational energy (Hartree): 0.149376
Internal energy at 0 K (Hartree): -309.730988
Internal energy at 298.15 K (Hartree): -309.72426
Enthalpy at 298.15 K (Hartree): -309.723316
Free energy at 298.15 K (Hartree): -309.761296
Heat capacity at 298.15 K (cal/mol K): 25.763
Atomization energy at 0 K (kcal/mol): -1620.8852399231
Atomization energy at 298.15 K (kcal/mol): -1631.7725210731
Atomization enthalpy at 298.15 K (kcal/mol): -1641.256692099
Atomization free energy at 298.15 K (kcal/mol): -1508.9031213281