Molecule SMILES: CC1CC(C)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.21683, 1.37096, 1.09414
Dipole moment mu (Debye): 1.3665
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1299.6349
Zero-point vibrational energy (Hartree): 0.227473
Internal energy at 0 K (Hartree): -389.523816
Internal energy at 298.15 K (Hartree): -389.513505
Enthalpy at 298.15 K (Hartree): -389.512561
Free energy at 298.15 K (Hartree): -389.558412
Heat capacity at 298.15 K (cal/mol K): 40.04
Atomization energy at 0 K (kcal/mol): -2309.6679837371
Atomization energy at 298.15 K (kcal/mol): -2325.4165771101
Atomization enthalpy at 298.15 K (kcal/mol): -2339.643461158
Atomization free energy at 298.15 K (kcal/mol): -2142.009501608