Molecule SMILES: CCC12CC1CC2(C)O
Rotational constants A, B, C (GHz): 2.0728, 1.56408, 1.24365
Dipole moment mu (Debye): 1.0592
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1180.3436
Zero-point vibrational energy (Hartree): 0.204047
Internal energy at 0 K (Hartree): -388.272809
Internal energy at 298.15 K (Hartree): -388.262976
Enthalpy at 298.15 K (Hartree): -388.262032
Free energy at 298.15 K (Hartree): -388.306925
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -2152.5014520881
Atomization energy at 298.15 K (kcal/mol): -2166.7728892751
Atomization enthalpy at 298.15 K (kcal/mol): -2179.813781313
Atomization free energy at 298.15 K (kcal/mol): -1997.9127274111