Molecule SMILES: OCC1(O)CC1OC=N
Rotational constants A, B, C (GHz): 3.4672, 0.86531, 0.77537
Dipole moment mu (Debye): 1.8586
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1476.9422
Zero-point vibrational energy (Hartree): 0.144955
Internal energy at 0 K (Hartree): -476.185997
Internal energy at 298.15 K (Hartree): -476.176115
Enthalpy at 298.15 K (Hartree): -476.17517
Free energy at 298.15 K (Hartree): -476.221553
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -1676.7555037381
Atomization energy at 298.15 K (kcal/mol): -1686.551546737
Atomization enthalpy at 298.15 K (kcal/mol): -1696.626831241
Atomization free energy at 298.15 K (kcal/mol): -1555.677642188