Molecule SMILES: CC1OC2CCC2C1C
Rotational constants A, B, C (GHz): 2.21124, 1.67953, 1.34037
Dipole moment mu (Debye): 1.4511
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1110.533
Zero-point vibrational energy (Hartree): 0.207174
Internal energy at 0 K (Hartree): -388.294187
Internal energy at 298.15 K (Hartree): -388.285526
Enthalpy at 298.15 K (Hartree): -388.284581
Free energy at 298.15 K (Hartree): -388.326998
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -2165.9163394901
Atomization energy at 298.15 K (kcal/mol): -2180.923217225
Atomization enthalpy at 298.15 K (kcal/mol): -2193.963481754
Atomization free energy at 298.15 K (kcal/mol): -2010.508715568