Molecule SMILES: C1OC1C1=CCCC1
Rotational constants A, B, C (GHz): 5.23699, 1.31481, 1.15902
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1061.7011
Zero-point vibrational energy (Hartree): 0.15503
Internal energy at 0 K (Hartree): -347.798501
Internal energy at 298.15 K (Hartree): -347.791114
Enthalpy at 298.15 K (Hartree): -347.79017
Free energy at 298.15 K (Hartree): -347.830547
Heat capacity at 298.15 K (cal/mol K): 27.686
Atomization energy at 0 K (kcal/mol): -1759.402204092
Atomization energy at 298.15 K (kcal/mol): -1770.765137064
Atomization enthalpy at 298.15 K (kcal/mol): -1780.841676586
Atomization free energy at 298.15 K (kcal/mol): -1639.383577734