Molecule SMILES: COC1(C)C=CCC1C
Rotational constants A, B, C (GHz): 2.02908, 1.55138, 1.27939
Dipole moment mu (Debye): 0.9521
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1182.3522
Zero-point vibrational energy (Hartree): 0.204387
Internal energy at 0 K (Hartree): -388.299601
Internal energy at 298.15 K (Hartree): -388.289678
Enthalpy at 298.15 K (Hartree): -388.288734
Free energy at 298.15 K (Hartree): -388.333896
Heat capacity at 298.15 K (cal/mol K): 37.73
Atomization energy at 0 K (kcal/mol): -2169.313673216
Atomization energy at 298.15 K (kcal/mol): -2183.5286345931
Atomization enthalpy at 298.15 K (kcal/mol): -2196.569526631
Atomization free energy at 298.15 K (kcal/mol): -2014.8372726501