Molecule SMILES: CCC1(O)C(C)C1CO
Rotational constants A, B, C (GHz): 2.38163, 1.02174, 0.96049
Dipole moment mu (Debye): 1.2755
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1414.4819
Zero-point vibrational energy (Hartree): 0.202953
Internal energy at 0 K (Hartree): -425.408688
Internal energy at 298.15 K (Hartree): -425.397491
Enthalpy at 298.15 K (Hartree): -425.396547
Free energy at 298.15 K (Hartree): -425.444867
Heat capacity at 298.15 K (cal/mol K): 40.819
Atomization energy at 0 K (kcal/mol): -2101.0908947361
Atomization energy at 298.15 K (kcal/mol): -2114.505782138
Atomization enthalpy at 298.15 K (kcal/mol): -2127.546674176
Atomization free energy at 298.15 K (kcal/mol): -1947.540697454