Molecule SMILES: NC1C(OC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.90939, 1.24565, 1.01805
Dipole moment mu (Debye): 2.333
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1189.2501
Zero-point vibrational energy (Hartree): 0.136212
Internal energy at 0 K (Hartree): -455.106427
Internal energy at 298.15 K (Hartree): -455.097906
Enthalpy at 298.15 K (Hartree): -455.096962
Free energy at 298.15 K (Hartree): -455.140199
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1614.896294027
Atomization energy at 298.15 K (kcal/mol): -1624.657824031
Atomization enthalpy at 298.15 K (kcal/mol): -1634.140740039
Atomization free energy at 298.15 K (kcal/mol): -1499.33235406