Molecule SMILES: CCCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.31336, 0.92753, 0.84613
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1457.2289
Zero-point vibrational energy (Hartree): 0.182175
Internal energy at 0 K (Hartree): -387.090147
Internal energy at 298.15 K (Hartree): -387.081277
Enthalpy at 298.15 K (Hartree): -387.080333
Free energy at 298.15 K (Hartree): -387.124119
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -2038.2220230441
Atomization energy at 298.15 K (kcal/mol): -2051.3206459101
Atomization enthalpy at 298.15 K (kcal/mol): -2063.175545938
Atomization free energy at 298.15 K (kcal/mol): -1896.9138988431