Molecule SMILES: CC1OCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.27716, 1.6432, 1.02008
Dipole moment mu (Debye): 2.2785
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1166.5816
Zero-point vibrational energy (Hartree): 0.15889
Internal energy at 0 K (Hartree): -460.189784
Internal energy at 298.15 K (Hartree): -460.18107
Enthalpy at 298.15 K (Hartree): -460.180126
Free energy at 298.15 K (Hartree): -460.223039
Heat capacity at 298.15 K (cal/mol K): 33.076
Atomization energy at 0 K (kcal/mol): -1827.7360516651
Atomization energy at 298.15 K (kcal/mol): -1839.154205429
Atomization enthalpy at 298.15 K (kcal/mol): -1849.823113447
Atomization free energy at 298.15 K (kcal/mol): -1698.8369179391