Molecule SMILES: CC(C)(O)C1C2CCC12
Rotational constants A, B, C (GHz): 2.78448, 1.2442, 1.22223
Dipole moment mu (Debye): 1.3524
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1205.7108
Zero-point vibrational energy (Hartree): 0.204671
Internal energy at 0 K (Hartree): -388.261124
Internal energy at 298.15 K (Hartree): -388.251576
Enthalpy at 298.15 K (Hartree): -388.250632
Free energy at 298.15 K (Hartree): -388.295287
Heat capacity at 298.15 K (cal/mol K): 37.531
Atomization energy at 0 K (kcal/mol): -2145.169009423
Atomization energy at 298.15 K (kcal/mol): -2159.619286675
Atomization enthalpy at 298.15 K (kcal/mol): -2172.660178713
Atomization free energy at 298.15 K (kcal/mol): -1990.609777669