Molecule SMILES: COC1C2C1C(C)C2C
Rotational constants A, B, C (GHz): 2.82499, 1.14699, 1.00208
Dipole moment mu (Debye): 1.0239
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1341.5627
Zero-point vibrational energy (Hartree): 0.204652
Internal energy at 0 K (Hartree): -388.254142
Internal energy at 298.15 K (Hartree): -388.244409
Enthalpy at 298.15 K (Hartree): -388.243465
Free energy at 298.15 K (Hartree): -388.288514
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2140.7877415851
Atomization energy at 298.15 K (kcal/mol): -2155.1219296721
Atomization enthalpy at 298.15 K (kcal/mol): -2168.16282171
Atomization free energy at 298.15 K (kcal/mol): -1986.359659212