Molecule SMILES: CCC1CC(C)(C1)OC
Rotational constants A, B, C (GHz): 3.37807, 0.85002, 0.809
Dipole moment mu (Debye): 1.0091
Isotropic polarizability alpha (Bohr^3): 89.99
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1615.7085
Zero-point vibrational energy (Hartree): 0.226666
Internal energy at 0 K (Hartree): -389.483873
Internal energy at 298.15 K (Hartree): -389.473114
Enthalpy at 298.15 K (Hartree): -389.47217
Free energy at 298.15 K (Hartree): -389.519674
Heat capacity at 298.15 K (cal/mol K): 40.156
Atomization energy at 0 K (kcal/mol): -2284.6033917501
Atomization energy at 298.15 K (kcal/mol): -2300.0708610911
Atomization enthalpy at 298.15 K (kcal/mol): -2314.297745139
Atomization free energy at 298.15 K (kcal/mol): -2117.7010579661