Molecule SMILES: COCC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.49795, 0.94924, 0.83308
Dipole moment mu (Debye): 2.6181
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1447.3548
Zero-point vibrational energy (Hartree): 0.180828
Internal energy at 0 K (Hartree): -424.174999
Internal energy at 298.15 K (Hartree): -424.165358
Enthalpy at 298.15 K (Hartree): -424.164414
Free energy at 298.15 K (Hartree): -424.210048
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1954.7915639491
Atomization energy at 298.15 K (kcal/mol): -1967.4057498671
Atomization enthalpy at 298.15 K (kcal/mol): -1979.260649895
Atomization free energy at 298.15 K (kcal/mol): -1813.903243269