Molecule SMILES: COCC1C2CCC12C
Rotational constants A, B, C (GHz): 2.67254, 1.05133, 0.93009
Dipole moment mu (Debye): 0.7181
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1425.5515
Zero-point vibrational energy (Hartree): 0.204967
Internal energy at 0 K (Hartree): -388.253607
Internal energy at 298.15 K (Hartree): -388.243827
Enthalpy at 298.15 K (Hartree): -388.242883
Free energy at 298.15 K (Hartree): -388.28864
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -2140.45202427
Atomization energy at 298.15 K (kcal/mol): -2154.7567194341
Atomization enthalpy at 298.15 K (kcal/mol): -2167.797611472
Atomization free energy at 298.15 K (kcal/mol): -1986.4387253461