Molecule SMILES: CC1(O)C=CCCC1O
Rotational constants A, B, C (GHz): 2.19449, 1.63622, 1.19823
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1125.972
Zero-point vibrational energy (Hartree): 0.182269
Internal energy at 0 K (Hartree): -424.243772
Internal energy at 298.15 K (Hartree): -424.234587
Enthalpy at 298.15 K (Hartree): -424.233643
Free energy at 298.15 K (Hartree): -424.276835
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -1997.947240406
Atomization energy at 298.15 K (kcal/mol): -2010.8475704281
Atomization enthalpy at 298.15 K (kcal/mol): -2022.702470456
Atomization free energy at 298.15 K (kcal/mol): -1855.8126868521