Molecule SMILES: NC1C2OCOC12C#N
Rotational constants A, B, C (GHz): 2.6456, 1.55567, 1.24316
Dipole moment mu (Debye): 3.2069
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1010.1615
Zero-point vibrational energy (Hartree): 0.113473
Internal energy at 0 K (Hartree): -453.91479
Internal energy at 298.15 K (Hartree): -453.906972
Enthalpy at 298.15 K (Hartree): -453.906028
Free energy at 298.15 K (Hartree): -453.947139
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1494.984971708
Atomization energy at 298.15 K (kcal/mol): -1503.410535051
Atomization enthalpy at 298.15 K (kcal/mol): -1511.707459049
Atomization free energy at 298.15 K (kcal/mol): -1391.899048206