Molecule SMILES: CC12CC1C1CC21CO
Rotational constants A, B, C (GHz): 2.79887, 1.42849, 1.10301
Dipole moment mu (Debye): 1.6852
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1166.7146
Zero-point vibrational energy (Hartree): 0.181472
Internal energy at 0 K (Hartree): -387.015723
Internal energy at 298.15 K (Hartree): -387.006688
Enthalpy at 298.15 K (Hartree): -387.005743
Free energy at 298.15 K (Hartree): -387.049153
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -1991.520293228
Atomization energy at 298.15 K (kcal/mol): -2004.5153771091
Atomization enthalpy at 298.15 K (kcal/mol): -2016.369649628
Atomization free energy at 298.15 K (kcal/mol): -1849.8720591491