Molecule SMILES: CCC1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.59255, 1.56938, 1.15124
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1107.5215
Zero-point vibrational energy (Hartree): 0.17499
Internal energy at 0 K (Hartree): -349.007403
Internal energy at 298.15 K (Hartree): -348.998211
Enthalpy at 298.15 K (Hartree): -348.997267
Free energy at 298.15 K (Hartree): -349.042286
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1890.1474692961
Atomization energy at 298.15 K (kcal/mol): -1902.1548540111
Atomization enthalpy at 298.15 K (kcal/mol): -1913.417385543
Atomization free energy at 298.15 K (kcal/mol): -1758.538124199