Molecule SMILES: CC1OCC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.57841, 1.37016, 1.14751
Dipole moment mu (Debye): 2.8175
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1173.3859
Zero-point vibrational energy (Hartree): 0.180933
Internal energy at 0 K (Hartree): -424.191287
Internal energy at 298.15 K (Hartree): -424.181947
Enthalpy at 298.15 K (Hartree): -424.181003
Free energy at 298.15 K (Hartree): -424.225427
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1965.0124305411
Atomization energy at 298.15 K (kcal/mol): -1977.8154966681
Atomization enthalpy at 298.15 K (kcal/mol): -1989.670396696
Atomization free energy at 298.15 K (kcal/mol): -1823.5537041801