Molecule SMILES: CC1C2CCC12C1CO1
Rotational constants A, B, C (GHz): 2.77178, 1.29545, 1.11205
Dipole moment mu (Debye): 1.5566
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1202.5121
Zero-point vibrational energy (Hartree): 0.182609
Internal energy at 0 K (Hartree): -387.040792
Internal energy at 298.15 K (Hartree): -387.032156
Enthalpy at 298.15 K (Hartree): -387.031212
Free energy at 298.15 K (Hartree): -387.074128
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -2007.2513163491
Atomization energy at 298.15 K (kcal/mol): -2020.4967763211
Atomization enthalpy at 298.15 K (kcal/mol): -2032.351676349
Atomization free energy at 298.15 K (kcal/mol): -1865.544096424