Molecule SMILES: CC1OCCC1=O
Rotational constants A, B, C (GHz): 3.43606, 3.13588, 1.88416
Dipole moment mu (Debye): 1.7119
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 692.8027
Zero-point vibrational energy (Hartree): 0.12495
Internal energy at 0 K (Hartree): -345.680831
Internal energy at 298.15 K (Hartree): -345.67403
Enthalpy at 298.15 K (Hartree): -345.673086
Free energy at 298.15 K (Hartree): -345.711706
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1453.0780381611
Atomization energy at 298.15 K (kcal/mol): -1462.141778157
Atomization enthalpy at 298.15 K (kcal/mol): -1470.439957173
Atomization free energy at 298.15 K (kcal/mol): -1354.566655269