Molecule SMILES: OCC1NC2C1OC2=N
Rotational constants A, B, C (GHz): 3.28651, 1.13637, 1.13141
Dipole moment mu (Debye): 2.9423
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1148.1594
Zero-point vibrational energy (Hartree): 0.137259
Internal energy at 0 K (Hartree): -455.097074
Internal energy at 298.15 K (Hartree): -455.089199
Enthalpy at 298.15 K (Hartree): -455.088255
Free energy at 298.15 K (Hartree): -455.129965
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1609.0272023501
Atomization energy at 298.15 K (kcal/mol): -1619.194103168
Atomization enthalpy at 298.15 K (kcal/mol): -1628.677019176
Atomization free energy at 298.15 K (kcal/mol): -1492.910426954