Molecule SMILES: CCC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 4.52557, 1.25761, 1.05754
Dipole moment mu (Debye): 2.8704
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1137.1011
Zero-point vibrational energy (Hartree): 0.153146
Internal energy at 0 K (Hartree): -347.847913
Internal energy at 298.15 K (Hartree): -347.839795
Enthalpy at 298.15 K (Hartree): -347.838851
Free energy at 298.15 K (Hartree): -347.88102
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1790.4086788001
Atomization energy at 298.15 K (kcal/mol): -1801.312902693
Atomization enthalpy at 298.15 K (kcal/mol): -1811.389442215
Atomization free energy at 298.15 K (kcal/mol): -1671.055839491