Molecule SMILES: N#CC1NC2COC1C2
Rotational constants A, B, C (GHz): 3.17979, 1.49768, 1.38868
Dipole moment mu (Debye): 5.8938
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 975.6052
Zero-point vibrational energy (Hartree): 0.139524
Internal energy at 0 K (Hartree): -418.011316
Internal energy at 298.15 K (Hartree): -418.004334
Enthalpy at 298.15 K (Hartree): -418.00339
Free energy at 298.15 K (Hartree): -418.042811
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1691.889138291
Atomization energy at 298.15 K (kcal/mol): -1702.617032155
Atomization enthalpy at 298.15 K (kcal/mol): -1712.099948163
Atomization free energy at 298.15 K (kcal/mol): -1575.152384003