Molecule SMILES: CCC1CC2(C)CC12O
Rotational constants A, B, C (GHz): 2.76937, 1.12173, 0.94839
Dipole moment mu (Debye): 1.0667
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1381.9796
Zero-point vibrational energy (Hartree): 0.203969
Internal energy at 0 K (Hartree): -388.272314
Internal energy at 298.15 K (Hartree): -388.262208
Enthalpy at 298.15 K (Hartree): -388.261264
Free energy at 298.15 K (Hartree): -388.306877
Heat capacity at 298.15 K (cal/mol K): 38.334
Atomization energy at 0 K (kcal/mol): -2152.1908351331
Atomization energy at 298.15 K (kcal/mol): -2166.2909623631
Atomization enthalpy at 298.15 K (kcal/mol): -2179.331854401
Atomization free energy at 298.15 K (kcal/mol): -1997.8826069791