Molecule SMILES: CCCC1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.35349, 1.12676, 0.90449
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1408.7142
Zero-point vibrational energy (Hartree): 0.179107
Internal energy at 0 K (Hartree): -424.235314
Internal energy at 298.15 K (Hartree): -424.224853
Enthalpy at 298.15 K (Hartree): -424.223909
Free energy at 298.15 K (Hartree): -424.271551
Heat capacity at 298.15 K (cal/mol K): 37.184
Atomization energy at 0 K (kcal/mol): -1992.6397692841
Atomization energy at 298.15 K (kcal/mol): -2004.7393978221
Atomization enthalpy at 298.15 K (kcal/mol): -2016.59429785
Atomization free energy at 298.15 K (kcal/mol): -1852.496929296