Molecule SMILES: COC1CC2C(C)C12O
Rotational constants A, B, C (GHz): 2.20478, 1.34792, 1.18438
Dipole moment mu (Debye): 0.8196
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1208.6248
Zero-point vibrational energy (Hartree): 0.180528
Internal energy at 0 K (Hartree): -424.184374
Internal energy at 298.15 K (Hartree): -424.17462
Enthalpy at 298.15 K (Hartree): -424.173676
Free energy at 298.15 K (Hartree): -424.21865
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -1960.6744608241
Atomization energy at 298.15 K (kcal/mol): -1973.2177382251
Atomization enthalpy at 298.15 K (kcal/mol): -1985.072638253
Atomization free energy at 298.15 K (kcal/mol): -1819.3010756871