Molecule SMILES: COCCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.11936, 0.7116, 0.66261
Dipole moment mu (Debye): 0.9891
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1862.576
Zero-point vibrational energy (Hartree): 0.226839
Internal energy at 0 K (Hartree): -389.472684
Internal energy at 298.15 K (Hartree): -389.461299
Enthalpy at 298.15 K (Hartree): -389.460355
Free energy at 298.15 K (Hartree): -389.510109
Heat capacity at 298.15 K (cal/mol K): 40.378
Atomization energy at 0 K (kcal/mol): -2277.5821935491
Atomization energy at 298.15 K (kcal/mol): -2292.656842256
Atomization enthalpy at 298.15 K (kcal/mol): -2306.883726304
Atomization free energy at 298.15 K (kcal/mol): -2111.698934381