Molecule SMILES: CCC1=CCOC1C
Rotational constants A, B, C (GHz): 3.07055, 1.63355, 1.23805
Dipole moment mu (Debye): 1.7056
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1063.0136
Zero-point vibrational energy (Hartree): 0.176525
Internal energy at 0 K (Hartree): -349.020801
Internal energy at 298.15 K (Hartree): -349.012062
Enthalpy at 298.15 K (Hartree): -349.011118
Free energy at 298.15 K (Hartree): -349.054471
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1898.5548348781
Atomization energy at 298.15 K (kcal/mol): -1910.8464811701
Atomization enthalpy at 298.15 K (kcal/mol): -1922.109012702
Atomization free energy at 298.15 K (kcal/mol): -1766.184321364