Molecule SMILES: CCC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.1409, 1.24703, 1.13557
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1164.1923
Zero-point vibrational energy (Hartree): 0.159474
Internal energy at 0 K (Hartree): -385.881818
Internal energy at 298.15 K (Hartree): -385.873711
Enthalpy at 298.15 K (Hartree): -385.872767
Free energy at 298.15 K (Hartree): -385.914556
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1907.8363204971
Atomization energy at 298.15 K (kcal/mol): -1919.6366272421
Atomization enthalpy at 298.15 K (kcal/mol): -1930.30553526
Atomization free energy at 298.15 K (kcal/mol): -1779.1248119621