Molecule SMILES: CCCC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.81126, 1.43161, 1.08195
Dipole moment mu (Debye): 2.8019
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1170.8098
Zero-point vibrational energy (Hartree): 0.17547
Internal energy at 0 K (Hartree): -349.015714
Internal energy at 298.15 K (Hartree): -349.006649
Enthalpy at 298.15 K (Hartree): -349.005705
Free energy at 298.15 K (Hartree): -349.049607
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1895.3626965951
Atomization energy at 298.15 K (kcal/mol): -1907.449774953
Atomization enthalpy at 298.15 K (kcal/mol): -1918.712306485
Atomization free energy at 298.15 K (kcal/mol): -1763.132117588