Molecule SMILES: NC1(C#N)C2OC2C1O
Rotational constants A, B, C (GHz): 2.6053, 1.45329, 1.34509
Dipole moment mu (Debye): 3.4797
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 997.21
Zero-point vibrational energy (Hartree): 0.111994
Internal energy at 0 K (Hartree): -453.89955
Internal energy at 298.15 K (Hartree): -453.891282
Enthalpy at 298.15 K (Hartree): -453.890338
Free energy at 298.15 K (Hartree): -453.932252
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1485.421734548
Atomization energy at 298.15 K (kcal/mol): -1493.564918841
Atomization enthalpy at 298.15 K (kcal/mol): -1501.861842839
Atomization free energy at 298.15 K (kcal/mol): -1382.557321723