Molecule SMILES: OCC1CCOC(=N)O1
Rotational constants A, B, C (GHz): 2.65183, 1.30651, 0.91373
Dipole moment mu (Debye): 4.5145
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1247.0198
Zero-point vibrational energy (Hartree): 0.148517
Internal energy at 0 K (Hartree): -476.233607
Internal energy at 298.15 K (Hartree): -476.225053
Enthalpy at 298.15 K (Hartree): -476.224109
Free energy at 298.15 K (Hartree): -476.267584
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1706.6312072281
Atomization energy at 298.15 K (kcal/mol): -1717.260582179
Atomization enthalpy at 298.15 K (kcal/mol): -1727.336494192
Atomization free energy at 298.15 K (kcal/mol): -1584.562508967