Molecule SMILES: CCOC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.31039, 1.00231, 0.90157
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1400.0224
Zero-point vibrational energy (Hartree): 0.181549
Internal energy at 0 K (Hartree): -424.173646
Internal energy at 298.15 K (Hartree): -424.164503
Enthalpy at 298.15 K (Hartree): -424.163559
Free energy at 298.15 K (Hartree): -424.208001
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1953.9425442721
Atomization energy at 298.15 K (kcal/mol): -1966.8692296721
Atomization enthalpy at 298.15 K (kcal/mol): -1978.7241297
Atomization free energy at 298.15 K (kcal/mol): -1812.6187323461