Molecule SMILES: CCC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 3.0968, 1.23171, 0.91724
Dipole moment mu (Debye): 5.1625
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1245.7901
Zero-point vibrational energy (Hartree): 0.135497
Internal energy at 0 K (Hartree): -459.017678
Internal energy at 298.15 K (Hartree): -459.009054
Enthalpy at 298.15 K (Hartree): -459.00811
Free energy at 298.15 K (Hartree): -459.051623
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1720.0806076251
Atomization energy at 298.15 K (kcal/mol): -1729.778131711
Atomization enthalpy at 298.15 K (kcal/mol): -1739.261047719
Atomization free energy at 298.15 K (kcal/mol): -1604.985416881