Molecule SMILES: COCCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.34642, 0.61067, 0.58593
Dipole moment mu (Debye): 0.9234
Isotropic polarizability alpha (Bohr^3): 91.49
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 2044.3248
Zero-point vibrational energy (Hartree): 0.226322
Internal energy at 0 K (Hartree): -389.477462
Internal energy at 298.15 K (Hartree): -389.466163
Enthalpy at 298.15 K (Hartree): -389.465219
Free energy at 298.15 K (Hartree): -389.514467
Heat capacity at 298.15 K (cal/mol K): 40.725
Atomization energy at 0 K (kcal/mol): -2280.5804315511
Atomization energy at 298.15 K (kcal/mol): -2295.709046032
Atomization enthalpy at 298.15 K (kcal/mol): -2309.93593008
Atomization free energy at 298.15 K (kcal/mol): -2114.433618603