Molecule SMILES: NC1C(CCO)OC1=N
Rotational constants A, B, C (GHz): 3.04704, 0.89083, 0.77008
Dipole moment mu (Debye): 0.6101
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1497.5181
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -456.328848
Internal energy at 298.15 K (Hartree): -456.319076
Enthalpy at 298.15 K (Hartree): -456.318132
Free energy at 298.15 K (Hartree): -456.364318
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1754.124853402
Atomization energy at 298.15 K (kcal/mol): -1764.878475135
Atomization enthalpy at 298.15 K (kcal/mol): -1775.547383153
Atomization free energy at 298.15 K (kcal/mol): -1626.255461945