Molecule SMILES: COCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.68823, 0.72467, 0.70741
Dipole moment mu (Debye): 0.9235
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 1713.792
Zero-point vibrational energy (Hartree): 0.205897
Internal energy at 0 K (Hartree): -388.23293
Internal energy at 298.15 K (Hartree): -388.223647
Enthalpy at 298.15 K (Hartree): -388.222703
Free energy at 298.15 K (Hartree): -388.267855
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -2127.4770206771
Atomization energy at 298.15 K (kcal/mol): -2142.0935878141
Atomization enthalpy at 298.15 K (kcal/mol): -2155.134479852
Atomization free energy at 298.15 K (kcal/mol): -1973.395950781