Molecule SMILES: CC1COCC11CO1
Rotational constants A, B, C (GHz): 3.03181, 2.04324, 1.55432
Dipole moment mu (Debye): 1.6502
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 880.5212
Zero-point vibrational energy (Hartree): 0.153862
Internal energy at 0 K (Hartree): -384.922828
Internal energy at 298.15 K (Hartree): -384.915175
Enthalpy at 298.15 K (Hartree): -384.914231
Free energy at 298.15 K (Hartree): -384.95498
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1700.742662772
Atomization energy at 298.15 K (kcal/mol): -1711.938050841
Atomization enthalpy at 298.15 K (kcal/mol): -1722.014590363
Atomization free energy at 298.15 K (kcal/mol): -1580.534528696