Molecule SMILES: CC1CCC2C1C2(C)O
Rotational constants A, B, C (GHz): 2.62041, 1.27222, 1.1423
Dipole moment mu (Debye): 1.3671
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1233.5805
Zero-point vibrational energy (Hartree): 0.205681
Internal energy at 0 K (Hartree): -388.295307
Internal energy at 298.15 K (Hartree): -388.285853
Enthalpy at 298.15 K (Hartree): -388.284909
Free energy at 298.15 K (Hartree): -388.328953
Heat capacity at 298.15 K (cal/mol K): 36.947
Atomization energy at 0 K (kcal/mol): -2166.61914957
Atomization energy at 298.15 K (kcal/mol): -2181.1284126681
Atomization enthalpy at 298.15 K (kcal/mol): -2194.169304706
Atomization free energy at 298.15 K (kcal/mol): -2011.7354956631