Molecule SMILES: CC1OCC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.87801, 1.20854, 1.1006
Dipole moment mu (Debye): 0.7357
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1225.6133
Zero-point vibrational energy (Hartree): 0.180919
Internal energy at 0 K (Hartree): -424.194891
Internal energy at 298.15 K (Hartree): -424.185406
Enthalpy at 298.15 K (Hartree): -424.184462
Free energy at 298.15 K (Hartree): -424.229498
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -1967.273972977
Atomization energy at 298.15 K (kcal/mol): -1979.9860502991
Atomization enthalpy at 298.15 K (kcal/mol): -1991.840950327
Atomization free energy at 298.15 K (kcal/mol): -1826.108293319