Molecule SMILES: CCC1(C)CC2CC12O
Rotational constants A, B, C (GHz): 2.48283, 1.2994, 1.18388
Dipole moment mu (Debye): 1.1606
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1221.1759
Zero-point vibrational energy (Hartree): 0.204097
Internal energy at 0 K (Hartree): -388.266897
Internal energy at 298.15 K (Hartree): -388.257102
Enthalpy at 298.15 K (Hartree): -388.256158
Free energy at 298.15 K (Hartree): -388.300757
Heat capacity at 298.15 K (cal/mol K): 38.249
Atomization energy at 0 K (kcal/mol): -2148.79161888
Atomization energy at 298.15 K (kcal/mol): -2163.0869014091
Atomization enthalpy at 298.15 K (kcal/mol): -2176.127793447
Atomization free energy at 298.15 K (kcal/mol): -1994.042251899