Molecule SMILES: CC1CC(C)=CCO1
Rotational constants A, B, C (GHz): 3.36944, 1.66173, 1.17199
Dipole moment mu (Debye): 1.2436
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1071.4471
Zero-point vibrational energy (Hartree): 0.177027
Internal energy at 0 K (Hartree): -349.026684
Internal energy at 298.15 K (Hartree): -349.018391
Enthalpy at 298.15 K (Hartree): -349.017447
Free energy at 298.15 K (Hartree): -349.058979
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1902.246470325
Atomization energy at 298.15 K (kcal/mol): -1914.8179856311
Atomization enthalpy at 298.15 K (kcal/mol): -1926.080517163
Atomization free energy at 298.15 K (kcal/mol): -1769.0131319361