Molecule SMILES: CCC1COC1C(C)C
Rotational constants A, B, C (GHz): 2.42348, 1.0832, 0.83813
Dipole moment mu (Debye): 1.6928
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1520.4538
Zero-point vibrational energy (Hartree): 0.227558
Internal energy at 0 K (Hartree): -389.486622
Internal energy at 298.15 K (Hartree): -389.475898
Enthalpy at 298.15 K (Hartree): -389.474954
Free energy at 298.15 K (Hartree): -389.522489
Heat capacity at 298.15 K (cal/mol K): 39.422
Atomization energy at 0 K (kcal/mol): -2286.3284139911
Atomization energy at 298.15 K (kcal/mol): -2301.817846147
Atomization enthalpy at 298.15 K (kcal/mol): -2316.044730195
Atomization free energy at 298.15 K (kcal/mol): -2119.4674958011