Molecule SMILES: N#CC12C3NC1COC23
Rotational constants A, B, C (GHz): 3.23496, 1.47257, 1.38934
Dipole moment mu (Debye): 3.7618
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 954.7971
Zero-point vibrational energy (Hartree): 0.115409
Internal energy at 0 K (Hartree): -416.769907
Internal energy at 298.15 K (Hartree): -416.763285
Enthalpy at 298.15 K (Hartree): -416.762341
Free energy at 298.15 K (Hartree): -416.801005
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1540.745438024
Atomization energy at 298.15 K (kcal/mol): -1549.92212964
Atomization enthalpy at 298.15 K (kcal/mol): -1558.219053638
Atomization free energy at 298.15 K (kcal/mol): -1437.130524435