Molecule SMILES: COCC1C(C)CC1C
Rotational constants A, B, C (GHz): 2.15327, 1.15973, 0.84211
Dipole moment mu (Debye): 0.8928
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1502.6342
Zero-point vibrational energy (Hartree): 0.227615
Internal energy at 0 K (Hartree): -389.476984
Internal energy at 298.15 K (Hartree): -389.466339
Enthalpy at 298.15 K (Hartree): -389.465395
Free energy at 298.15 K (Hartree): -389.512626
Heat capacity at 298.15 K (cal/mol K): 39.357
Atomization energy at 0 K (kcal/mol): -2280.2804822491
Atomization energy at 298.15 K (kcal/mol): -2295.819487616
Atomization enthalpy at 298.15 K (kcal/mol): -2310.046371664
Atomization free energy at 298.15 K (kcal/mol): -2113.278374534