Molecule SMILES: CCC(O)C1CO1
Rotational constants A, B, C (GHz): 6.21159, 1.57085, 1.43791
Dipole moment mu (Debye): 1.5106
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 892.1645
Zero-point vibrational energy (Hartree): 0.147358
Internal energy at 0 K (Hartree): -346.834331
Internal energy at 298.15 K (Hartree): -346.82656
Enthalpy at 298.15 K (Hartree): -346.825616
Free energy at 298.15 K (Hartree): -346.866232
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1549.0580497471
Atomization energy at 298.15 K (kcal/mol): -1559.290211501
Atomization enthalpy at 298.15 K (kcal/mol): -1568.774382527
Atomization free energy at 298.15 K (kcal/mol): -1437.8195293171