Molecule SMILES: COCC1C2CC1C2C
Rotational constants A, B, C (GHz): 3.47819, 0.89292, 0.80411
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1555.6919
Zero-point vibrational energy (Hartree): 0.205577
Internal energy at 0 K (Hartree): -388.224773
Internal energy at 298.15 K (Hartree): -388.215347
Enthalpy at 298.15 K (Hartree): -388.214402
Free energy at 298.15 K (Hartree): -388.259568
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -2122.3584297641
Atomization energy at 298.15 K (kcal/mol): -2136.885263114
Atomization enthalpy at 298.15 K (kcal/mol): -2149.925527643
Atomization free energy at 298.15 K (kcal/mol): -1968.195783698