Molecule SMILES: CC1OC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.34545, 1.56747, 1.37902
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 988.0932
Zero-point vibrational energy (Hartree): 0.151174
Internal energy at 0 K (Hartree): -384.903762
Internal energy at 298.15 K (Hartree): -384.895111
Enthalpy at 298.15 K (Hartree): -384.894167
Free energy at 298.15 K (Hartree): -384.9369
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1688.778576178
Atomization energy at 298.15 K (kcal/mol): -1699.347710265
Atomization enthalpy at 298.15 K (kcal/mol): -1709.424249787
Atomization free energy at 298.15 K (kcal/mol): -1569.189165976