Molecule SMILES: CC1C2CC2(C)C1CO
Rotational constants A, B, C (GHz): 2.22248, 1.40066, 1.0242
Dipole moment mu (Debye): 1.1751
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1278.5765
Zero-point vibrational energy (Hartree): 0.204787
Internal energy at 0 K (Hartree): -388.264077
Internal energy at 298.15 K (Hartree): -388.254166
Enthalpy at 298.15 K (Hartree): -388.253222
Free energy at 298.15 K (Hartree): -388.298285
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2147.0220435001
Atomization energy at 298.15 K (kcal/mol): -2161.2445349851
Atomization enthalpy at 298.15 K (kcal/mol): -2174.285427023
Atomization free energy at 298.15 K (kcal/mol): -1992.4910496511