Molecule SMILES: N#CC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.18519, 1.62804, 1.35714
Dipole moment mu (Debye): 3.9317
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 934.6835
Zero-point vibrational energy (Hartree): 0.113651
Internal energy at 0 K (Hartree): -416.724422
Internal energy at 298.15 K (Hartree): -416.717588
Enthalpy at 298.15 K (Hartree): -416.716644
Free energy at 298.15 K (Hartree): -416.755725
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1512.203191159
Atomization energy at 298.15 K (kcal/mol): -1521.246850867
Atomization enthalpy at 298.15 K (kcal/mol): -1529.543774865
Atomization free energy at 298.15 K (kcal/mol): -1408.716916915