Molecule SMILES: COCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.6303, 1.10282, 0.89264
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1396.1236
Zero-point vibrational energy (Hartree): 0.18078
Internal energy at 0 K (Hartree): -424.177924
Internal energy at 298.15 K (Hartree): -424.168267
Enthalpy at 298.15 K (Hartree): -424.167323
Free energy at 298.15 K (Hartree): -424.213155
Heat capacity at 298.15 K (cal/mol K): 35.081
Atomization energy at 0 K (kcal/mol): -1956.6270277741
Atomization energy at 298.15 K (kcal/mol): -1969.2311735481
Atomization enthalpy at 298.15 K (kcal/mol): -1981.086073576
Atomization free energy at 298.15 K (kcal/mol): -1815.852913732