Molecule SMILES: CC1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.86918, 2.13946, 1.29526
Dipole moment mu (Debye): 2.1527
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 917.6474
Zero-point vibrational energy (Hartree): 0.129001
Internal energy at 0 K (Hartree): -383.798124
Internal energy at 298.15 K (Hartree): -383.790043
Enthalpy at 298.15 K (Hartree): -383.789098
Free energy at 298.15 K (Hartree): -383.83231
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1622.83240035
Atomization energy at 298.15 K (kcal/mol): -1631.982109079
Atomization enthalpy at 298.15 K (kcal/mol): -1640.872029082
Atomization free energy at 298.15 K (kcal/mol): -1517.271581352