Molecule SMILES: CC1COC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.08253, 1.06245, 0.99871
Dipole moment mu (Debye): 1.0917
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1293.0496
Zero-point vibrational energy (Hartree): 0.182695
Internal energy at 0 K (Hartree): -424.219423
Internal energy at 298.15 K (Hartree): -424.210482
Enthalpy at 298.15 K (Hartree): -424.209538
Free energy at 298.15 K (Hartree): -424.25406
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1982.6680237651
Atomization energy at 298.15 K (kcal/mol): -1995.721465983
Atomization enthalpy at 298.15 K (kcal/mol): -2007.576366011
Atomization free energy at 298.15 K (kcal/mol): -1841.521169377