Molecule SMILES: OCC1(O)C=CCC1O
Rotational constants A, B, C (GHz): 2.28426, 1.47032, 1.19043
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1120.4372
Zero-point vibrational energy (Hartree): 0.15824
Internal energy at 0 K (Hartree): -460.158917
Internal energy at 298.15 K (Hartree): -460.149631
Enthalpy at 298.15 K (Hartree): -460.148687
Free energy at 298.15 K (Hartree): -460.192723
Heat capacity at 298.15 K (cal/mol K): 35.25
Atomization energy at 0 K (kcal/mol): -1808.3667313621
Atomization energy at 298.15 K (kcal/mol): -1819.425949978
Atomization enthalpy at 298.15 K (kcal/mol): -1830.094857996
Atomization free energy at 298.15 K (kcal/mol): -1679.813355095