Molecule SMILES: C1COCC=C1
Rotational constants A, B, C (GHz): 5.08056, 4.85085, 2.70226
Dipole moment mu (Debye): 1.1836
Isotropic polarizability alpha (Bohr^3): 54.57
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 504.8171
Zero-point vibrational energy (Hartree): 0.12179
Internal energy at 0 K (Hartree): -270.435807
Internal energy at 298.15 K (Hartree): -270.430526
Enthalpy at 298.15 K (Hartree): -270.429581
Free energy at 298.15 K (Hartree): -270.46427
Heat capacity at 298.15 K (cal/mol K): 19.969
Atomization energy at 0 K (kcal/mol): -1339.847176656
Atomization energy at 298.15 K (kcal/mol): -1348.976177588
Atomization enthalpy at 298.15 K (kcal/mol): -1356.681360599
Atomization free energy at 298.15 K (kcal/mol): -1249.205384133