Molecule SMILES: CC1(C)C2OC2C1O
Rotational constants A, B, C (GHz): 2.70827, 2.12161, 1.80655
Dipole moment mu (Debye): 1.8629
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 848.0408
Zero-point vibrational energy (Hartree): 0.152162
Internal energy at 0 K (Hartree): -384.904654
Internal energy at 298.15 K (Hartree): -384.896608
Enthalpy at 298.15 K (Hartree): -384.895664
Free energy at 298.15 K (Hartree): -384.9364
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1689.3383142061
Atomization energy at 298.15 K (kcal/mol): -1700.2870912381
Atomization enthalpy at 298.15 K (kcal/mol): -1710.36363076
Atomization free energy at 298.15 K (kcal/mol): -1568.875411476