Molecule SMILES: C1OC2CC3C=CCC123
Rotational constants A, B, C (GHz): 3.24078, 1.66784, 1.31807
Dipole moment mu (Debye): 1.7863
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 993.7296
Zero-point vibrational energy (Hartree): 0.161467
Internal energy at 0 K (Hartree): -385.867073
Internal energy at 298.15 K (Hartree): -385.860097
Enthalpy at 298.15 K (Hartree): -385.859153
Free energy at 298.15 K (Hartree): -385.898386
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1898.5837002921
Atomization energy at 298.15 K (kcal/mol): -1911.0937197161
Atomization enthalpy at 298.15 K (kcal/mol): -1921.762627734
Atomization free energy at 298.15 K (kcal/mol): -1768.977991432