Molecule SMILES: CC12C=CCC1C2CO
Rotational constants A, B, C (GHz): 2.13284, 1.49677, 1.21114
Dipole moment mu (Debye): 1.2487
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1165.145
Zero-point vibrational energy (Hartree): 0.182577
Internal energy at 0 K (Hartree): -387.084691
Internal energy at 298.15 K (Hartree): -387.075681
Enthalpy at 298.15 K (Hartree): -387.074737
Free energy at 298.15 K (Hartree): -387.11829
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -2034.7983339401
Atomization energy at 298.15 K (kcal/mol): -2047.8091055461
Atomization enthalpy at 298.15 K (kcal/mol): -2059.664005574
Atomization free energy at 298.15 K (kcal/mol): -1893.2561488821