Molecule SMILES: COC1C(C)C1CCO
Rotational constants A, B, C (GHz): 2.27454, 0.94967, 0.79693
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1568.7381
Zero-point vibrational energy (Hartree): 0.203584
Internal energy at 0 K (Hartree): -425.395727
Internal energy at 298.15 K (Hartree): -425.384712
Enthalpy at 298.15 K (Hartree): -425.383767
Free energy at 298.15 K (Hartree): -425.432488
Heat capacity at 298.15 K (cal/mol K): 39.087
Atomization energy at 0 K (kcal/mol): -2092.9577505871
Atomization energy at 298.15 K (kcal/mol): -2106.486844627
Atomization enthalpy at 298.15 K (kcal/mol): -2119.527109156
Atomization free energy at 298.15 K (kcal/mol): -1939.772763543