Molecule SMILES: OCC1=CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.14391, 0.97805, 0.8295
Dipole moment mu (Debye): 4.4239
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1362.2262
Zero-point vibrational energy (Hartree): 0.147714
Internal energy at 0 K (Hartree): -439.094211
Internal energy at 298.15 K (Hartree): -439.085301
Enthalpy at 298.15 K (Hartree): -439.084357
Free energy at 298.15 K (Hartree): -439.128641
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1755.834815427
Atomization energy at 298.15 K (kcal/mol): -1766.2414246831
Atomization enthalpy at 298.15 K (kcal/mol): -1776.317336696
Atomization free energy at 298.15 K (kcal/mol): -1634.3064024151