Molecule SMILES: COC1C2CC2C=C1C
Rotational constants A, B, C (GHz): 2.41843, 1.54963, 1.05812
Dipole moment mu (Debye): 1.032
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1202.8192
Zero-point vibrational energy (Hartree): 0.182118
Internal energy at 0 K (Hartree): -387.078996
Internal energy at 298.15 K (Hartree): -387.069885
Enthalpy at 298.15 K (Hartree): -387.068941
Free energy at 298.15 K (Hartree): -387.11315
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -2031.2246701851
Atomization energy at 298.15 K (kcal/mol): -2044.1720633821
Atomization enthalpy at 298.15 K (kcal/mol): -2056.02696341
Atomization free energy at 298.15 K (kcal/mol): -1890.0307526221