Molecule SMILES: CCCC12OC1CC2C
Rotational constants A, B, C (GHz): 2.94838, 1.01528, 0.87138
Dipole moment mu (Debye): 1.7148
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1468.9788
Zero-point vibrational energy (Hartree): 0.204289
Internal energy at 0 K (Hartree): -388.269799
Internal energy at 298.15 K (Hartree): -388.259942
Enthalpy at 298.15 K (Hartree): -388.258998
Free energy at 298.15 K (Hartree): -388.304861
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -2150.612649998
Atomization energy at 298.15 K (kcal/mol): -2164.8690269691
Atomization enthalpy at 298.15 K (kcal/mol): -2177.909919007
Atomization free energy at 298.15 K (kcal/mol): -1996.6175488351