Molecule SMILES: OCC1=CCOC(=N)C1
Rotational constants A, B, C (GHz): 3.35844, 1.07301, 0.84993
Dipole moment mu (Debye): 3.1305
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1330.3373
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -439.09587
Internal energy at 298.15 K (Hartree): -439.086938
Enthalpy at 298.15 K (Hartree): -439.085994
Free energy at 298.15 K (Hartree): -439.130401
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1756.8758528581
Atomization energy at 298.15 K (kcal/mol): -1767.2686569161
Atomization enthalpy at 298.15 K (kcal/mol): -1777.344568929
Atomization free energy at 298.15 K (kcal/mol): -1635.4108182551