Molecule SMILES: CC1CC=CCC1O
Rotational constants A, B, C (GHz): 2.91056, 1.97912, 1.49684
Dipole moment mu (Debye): 1.4784
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 935.3141
Zero-point vibrational energy (Hartree): 0.178359
Internal energy at 0 K (Hartree): -349.026763
Internal energy at 298.15 K (Hartree): -349.018793
Enthalpy at 298.15 K (Hartree): -349.017848
Free energy at 298.15 K (Hartree): -349.0585
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1902.2960435361
Atomization energy at 298.15 K (kcal/mol): -1915.0702442491
Atomization enthalpy at 298.15 K (kcal/mol): -1926.332148272
Atomization free energy at 298.15 K (kcal/mol): -1768.712555125