Molecule SMILES: CC1(O)CCOCC=C1
Rotational constants A, B, C (GHz): 2.61214, 1.36886, 1.12644
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1181.719
Zero-point vibrational energy (Hartree): 0.182281
Internal energy at 0 K (Hartree): -424.224645
Internal energy at 298.15 K (Hartree): -424.215535
Enthalpy at 298.15 K (Hartree): -424.214591
Free energy at 298.15 K (Hartree): -424.258267
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1985.9448757631
Atomization energy at 298.15 K (kcal/mol): -1998.8922689601
Atomization enthalpy at 298.15 K (kcal/mol): -2010.747168988
Atomization free energy at 298.15 K (kcal/mol): -1844.16109974