Molecule SMILES: CC1(O)CC2(C)CCC12
Rotational constants A, B, C (GHz): 2.41712, 1.54253, 1.18445
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1170.0703
Zero-point vibrational energy (Hartree): 0.204143
Internal energy at 0 K (Hartree): -388.275965
Internal energy at 298.15 K (Hartree): -388.266478
Enthalpy at 298.15 K (Hartree): -388.265533
Free energy at 298.15 K (Hartree): -388.309627
Heat capacity at 298.15 K (cal/mol K): 37.602
Atomization energy at 0 K (kcal/mol): -2154.481870492
Atomization energy at 298.15 K (kcal/mol): -2168.970425793
Atomization enthalpy at 298.15 K (kcal/mol): -2182.010690322
Atomization free energy at 298.15 K (kcal/mol): -1999.608256729