Molecule SMILES: CC1(CCC1)CC=O
Rotational constants A, B, C (GHz): 4.29963, 1.1924, 1.14952
Dipole moment mu (Debye): 2.8207
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1124.8169
Zero-point vibrational energy (Hartree): 0.175492
Internal energy at 0 K (Hartree): -349.008859
Internal energy at 298.15 K (Hartree): -349.000083
Enthalpy at 298.15 K (Hartree): -348.999138
Free energy at 298.15 K (Hartree): -349.042635
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1891.0611224
Atomization energy at 298.15 K (kcal/mol): -1903.3295508591
Atomization enthalpy at 298.15 K (kcal/mol): -1914.591454882
Atomization free energy at 298.15 K (kcal/mol): -1758.7571248401