Molecule SMILES: CCC(O)(CC)C1CO1
Rotational constants A, B, C (GHz): 1.87693, 1.4377, 1.00492
Dipole moment mu (Debye): 2.8973
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1321.4611
Zero-point vibrational energy (Hartree): 0.202853
Internal energy at 0 K (Hartree): -425.407548
Internal energy at 298.15 K (Hartree): -425.396812
Enthalpy at 298.15 K (Hartree): -425.395868
Free energy at 298.15 K (Hartree): -425.443071
Heat capacity at 298.15 K (cal/mol K): 39.669
Atomization energy at 0 K (kcal/mol): -2100.3755344761
Atomization energy at 298.15 K (kcal/mol): -2114.0797035271
Atomization enthalpy at 298.15 K (kcal/mol): -2127.120595565
Atomization free energy at 298.15 K (kcal/mol): -1946.41369129