Molecule SMILES: CCCC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.37435, 1.05902, 0.98723
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1410.8064
Zero-point vibrational energy (Hartree): 0.203458
Internal energy at 0 K (Hartree): -388.31415
Internal energy at 298.15 K (Hartree): -388.303687
Enthalpy at 298.15 K (Hartree): -388.302742
Free energy at 298.15 K (Hartree): -388.350201
Heat capacity at 298.15 K (cal/mol K): 38.221
Atomization energy at 0 K (kcal/mol): -2178.443301657
Atomization energy at 298.15 K (kcal/mol): -2192.3194081741
Atomization enthalpy at 298.15 K (kcal/mol): -2205.359672703
Atomization free energy at 298.15 K (kcal/mol): -2025.0688068951