Molecule SMILES: C1C2C=CCC3COC123
Rotational constants A, B, C (GHz): 2.60612, 1.92138, 1.28336
Dipole moment mu (Debye): 1.6168
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1006.8216
Zero-point vibrational energy (Hartree): 0.161282
Internal energy at 0 K (Hartree): -385.866789
Internal energy at 298.15 K (Hartree): -385.859501
Enthalpy at 298.15 K (Hartree): -385.858557
Free energy at 298.15 K (Hartree): -385.898731
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1898.405487736
Atomization energy at 298.15 K (kcal/mol): -1910.7197243521
Atomization enthalpy at 298.15 K (kcal/mol): -1921.38863237
Atomization free energy at 298.15 K (kcal/mol): -1769.1944820371