Molecule SMILES: C1CC2=C(C1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.09668, 1.50033, 1.03918
Dipole moment mu (Debye): 5.1503
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1114.4726
Zero-point vibrational energy (Hartree): 0.138611
Internal energy at 0 K (Hartree): -421.891008
Internal energy at 298.15 K (Hartree): -421.883706
Enthalpy at 298.15 K (Hartree): -421.882762
Free energy at 298.15 K (Hartree): -421.923045
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1777.2698953581
Atomization energy at 298.15 K (kcal/mol): -1787.7976138511
Atomization enthalpy at 298.15 K (kcal/mol): -1797.280529859
Atomization free energy at 298.15 K (kcal/mol): -1661.233441114