Molecule SMILES: CC1(C=O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.13286, 1.5821, 1.45562
Dipole moment mu (Debye): 3.1223
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1025.0845
Zero-point vibrational energy (Hartree): 0.133835
Internal energy at 0 K (Hartree): -421.82671
Internal energy at 298.15 K (Hartree): -421.818096
Enthalpy at 298.15 K (Hartree): -421.817152
Free energy at 298.15 K (Hartree): -421.860043
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1736.9223216761
Atomization energy at 298.15 K (kcal/mol): -1746.6267483611
Atomization enthalpy at 298.15 K (kcal/mol): -1756.109664369
Atomization free energy at 298.15 K (kcal/mol): -1621.699119096