Molecule SMILES: CCC1(O)C2CC1C2=O
Rotational constants A, B, C (GHz): 3.26919, 1.28525, 1.1168
Dipole moment mu (Debye): 4.101
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1147.9189
Zero-point vibrational energy (Hartree): 0.157836
Internal energy at 0 K (Hartree): -422.992216
Internal energy at 298.15 K (Hartree): -422.983531
Enthalpy at 298.15 K (Hartree): -422.982587
Free energy at 298.15 K (Hartree): -423.025284
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1840.4362063161
Atomization energy at 298.15 K (kcal/mol): -1851.8731853501
Atomization enthalpy at 298.15 K (kcal/mol): -1862.542093368
Atomization free energy at 298.15 K (kcal/mol): -1711.675752079