Molecule SMILES: CC1COC2CC2C1C
Rotational constants A, B, C (GHz): 2.08347, 1.78532, 1.26364
Dipole moment mu (Debye): 1.4126
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1126.3526
Zero-point vibrational energy (Hartree): 0.207046
Internal energy at 0 K (Hartree): -388.284211
Internal energy at 298.15 K (Hartree): -388.27542
Enthalpy at 298.15 K (Hartree): -388.274476
Free energy at 298.15 K (Hartree): -388.31702
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -2159.6563097061
Atomization energy at 298.15 K (kcal/mol): -2174.581611271
Atomization enthalpy at 298.15 K (kcal/mol): -2187.622503309
Atomization free energy at 298.15 K (kcal/mol): -2004.247430766