Molecule SMILES: CCC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.764, 1.50191, 1.4085
Dipole moment mu (Debye): 1.3844
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1000.4762
Zero-point vibrational energy (Hartree): 0.176642
Internal energy at 0 K (Hartree): -349.021746
Internal energy at 298.15 K (Hartree): -349.013342
Enthalpy at 298.15 K (Hartree): -349.012397
Free energy at 298.15 K (Hartree): -349.0543
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1899.147830883
Atomization energy at 298.15 K (kcal/mol): -1911.6496926901
Atomization enthalpy at 298.15 K (kcal/mol): -1922.911596713
Atomization free energy at 298.15 K (kcal/mol): -1766.077017325