Molecule SMILES: CCC1CC(C)CC1=O
Rotational constants A, B, C (GHz): 3.06516, 1.04107, 0.82449
Dipole moment mu (Debye): 2.7279
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1481.6779
Zero-point vibrational energy (Hartree): 0.205194
Internal energy at 0 K (Hartree): -388.342219
Internal energy at 298.15 K (Hartree): -388.332438
Enthalpy at 298.15 K (Hartree): -388.331494
Free energy at 298.15 K (Hartree): -388.377042
Heat capacity at 298.15 K (cal/mol K): 36.79
Atomization energy at 0 K (kcal/mol): -2196.0568517781
Atomization energy at 298.15 K (kcal/mol): -2210.3609194331
Atomization enthalpy at 298.15 K (kcal/mol): -2223.401811471
Atomization free energy at 298.15 K (kcal/mol): -2041.9117759641