Molecule SMILES: CCC1(O)CCC1(C)C
Rotational constants A, B, C (GHz): 2.32452, 1.23639, 1.20873
Dipole moment mu (Debye): 1.324
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1278.4962
Zero-point vibrational energy (Hartree): 0.226542
Internal energy at 0 K (Hartree): -389.494868
Internal energy at 298.15 K (Hartree): -389.484165
Enthalpy at 298.15 K (Hartree): -389.483221
Free energy at 298.15 K (Hartree): -389.529381
Heat capacity at 298.15 K (cal/mol K): 41.589
Atomization energy at 0 K (kcal/mol): -2291.502853205
Atomization energy at 298.15 K (kcal/mol): -2307.0054630501
Atomization enthalpy at 298.15 K (kcal/mol): -2321.232347098
Atomization free energy at 298.15 K (kcal/mol): -2123.792287829