Molecule SMILES: OCC1CN=COCO1
Rotational constants A, B, C (GHz): 3.30389, 1.18313, 0.91163
Dipole moment mu (Debye): 0.9021
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1240.517
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -476.214394
Internal energy at 298.15 K (Hartree): -476.205997
Enthalpy at 298.15 K (Hartree): -476.205053
Free energy at 298.15 K (Hartree): -476.247799
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -1694.5748768111
Atomization energy at 298.15 K (kcal/mol): -1705.302770675
Atomization enthalpy at 298.15 K (kcal/mol): -1715.378682688
Atomization free energy at 298.15 K (kcal/mol): -1572.147243402