Molecule SMILES: CCOC12CC1COC2
Rotational constants A, B, C (GHz): 4.07074, 0.96817, 0.89254
Dipole moment mu (Debye): 1.3575
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1395.2493
Zero-point vibrational energy (Hartree): 0.182371
Internal energy at 0 K (Hartree): -424.209474
Internal energy at 298.15 K (Hartree): -424.20055
Enthalpy at 298.15 K (Hartree): -424.199606
Free energy at 298.15 K (Hartree): -424.243483
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1976.4249367241
Atomization energy at 298.15 K (kcal/mol): -1989.4890465951
Atomization enthalpy at 298.15 K (kcal/mol): -2001.343946623
Atomization free energy at 298.15 K (kcal/mol): -1834.8840066841