Molecule SMILES: CC1OCC=C1C
Rotational constants A, B, C (GHz): 3.50778, 2.90903, 1.74748
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 758.3742
Zero-point vibrational energy (Hartree): 0.147907
Internal energy at 0 K (Hartree): -309.733829
Internal energy at 298.15 K (Hartree): -309.72643
Enthalpy at 298.15 K (Hartree): -309.725486
Free energy at 298.15 K (Hartree): -309.765125
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1622.667992992
Atomization energy at 298.15 K (kcal/mol): -1633.134215603
Atomization enthalpy at 298.15 K (kcal/mol): -1642.618386629
Atomization free energy at 298.15 K (kcal/mol): -1511.305853289