Molecule SMILES: COCC1CC2CC12C
Rotational constants A, B, C (GHz): 3.21848, 0.92166, 0.83496
Dipole moment mu (Debye): 0.9235
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1519.1961
Zero-point vibrational energy (Hartree): 0.204661
Internal energy at 0 K (Hartree): -388.255457
Internal energy at 298.15 K (Hartree): -388.245619
Enthalpy at 298.15 K (Hartree): -388.244675
Free energy at 298.15 K (Hartree): -388.290479
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -2141.61291592
Atomization energy at 298.15 K (kcal/mol): -2155.881215562
Atomization enthalpy at 298.15 K (kcal/mol): -2168.9221076
Atomization free energy at 298.15 K (kcal/mol): -1987.5927143971