Molecule SMILES: C1OC2C1C1CCC=C21
Rotational constants A, B, C (GHz): 3.42647, 1.49892, 1.31992
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1022.8867
Zero-point vibrational energy (Hartree): 0.161618
Internal energy at 0 K (Hartree): -385.840624
Internal energy at 298.15 K (Hartree): -385.833634
Enthalpy at 298.15 K (Hartree): -385.83269
Free energy at 298.15 K (Hartree): -385.872056
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1881.986714751
Atomization energy at 298.15 K (kcal/mol): -1894.487949049
Atomization enthalpy at 298.15 K (kcal/mol): -1905.156857067
Atomization free energy at 298.15 K (kcal/mol): -1752.455679462