Molecule SMILES: CC1COC2CC(O)C12
Rotational constants A, B, C (GHz): 2.04832, 1.89946, 1.2495
Dipole moment mu (Debye): 0.4693
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1083.4544
Zero-point vibrational energy (Hartree): 0.183447
Internal energy at 0 K (Hartree): -424.217985
Internal energy at 298.15 K (Hartree): -424.209453
Enthalpy at 298.15 K (Hartree): -424.208509
Free energy at 298.15 K (Hartree): -424.251213
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1981.7656658231
Atomization energy at 298.15 K (kcal/mol): -1995.075759222
Atomization enthalpy at 298.15 K (kcal/mol): -2006.93065925
Atomization free energy at 298.15 K (kcal/mol): -1839.734651254