Molecule SMILES: CNC1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.5078, 1.87444, 1.31165
Dipole moment mu (Debye): 3.8512
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 965.7176
Zero-point vibrational energy (Hartree): 0.129695
Internal energy at 0 K (Hartree): -379.89945
Internal energy at 298.15 K (Hartree): -379.890987
Enthalpy at 298.15 K (Hartree): -379.890043
Free energy at 298.15 K (Hartree): -379.932248
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1525.540267445
Atomization energy at 298.15 K (kcal/mol): -1534.449640227
Atomization enthalpy at 298.15 K (kcal/mol): -1543.340187739
Atomization free energy at 298.15 K (kcal/mol): -1418.748275789