Molecule SMILES: C1OCC2C=CCCC12
Rotational constants A, B, C (GHz): 3.21732, 1.40181, 1.03676
Dipole moment mu (Debye): 1.8885
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1172.0346
Zero-point vibrational energy (Hartree): 0.186248
Internal energy at 0 K (Hartree): -387.107039
Internal energy at 298.15 K (Hartree): -387.099449
Enthalpy at 298.15 K (Hartree): -387.098505
Free energy at 298.15 K (Hartree): -387.13905
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -2048.821905072
Atomization energy at 298.15 K (kcal/mol): -2062.723739458
Atomization enthalpy at 298.15 K (kcal/mol): -2074.578639486
Atomization free energy at 298.15 K (kcal/mol): -1906.2832357221