Molecule SMILES: CC(C)C1CC(C)CO1
Rotational constants A, B, C (GHz): 3.34936, 0.94174, 0.89113
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1499.3056
Zero-point vibrational energy (Hartree): 0.228552
Internal energy at 0 K (Hartree): -389.51474
Internal energy at 298.15 K (Hartree): -389.50438
Enthalpy at 298.15 K (Hartree): -389.503436
Free energy at 298.15 K (Hartree): -389.550279
Heat capacity at 298.15 K (cal/mol K): 38.711
Atomization energy at 0 K (kcal/mol): -2303.9727120531
Atomization energy at 298.15 K (kcal/mol): -2319.6905574851
Atomization enthalpy at 298.15 K (kcal/mol): -2333.917441533
Atomization free energy at 298.15 K (kcal/mol): -2136.9059709111