Molecule SMILES: CCC(C)C1CC2OC12
Rotational constants A, B, C (GHz): 3.18358, 0.9936, 0.87432
Dipole moment mu (Debye): 1.7316
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1442.9564
Zero-point vibrational energy (Hartree): 0.204555
Internal energy at 0 K (Hartree): -388.25918
Internal energy at 298.15 K (Hartree): -388.249535
Enthalpy at 298.15 K (Hartree): -388.248591
Free energy at 298.15 K (Hartree): -388.293932
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -2143.9491319271
Atomization energy at 298.15 K (kcal/mol): -2158.3385408061
Atomization enthalpy at 298.15 K (kcal/mol): -2171.379432844
Atomization free energy at 298.15 K (kcal/mol): -1989.7595029741