Molecule SMILES: N#CC1NC1CC1CO1
Rotational constants A, B, C (GHz): 4.10019, 0.81749, 0.73049
Dipole moment mu (Debye): 3.0828
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1504.2485
Zero-point vibrational energy (Hartree): 0.135907
Internal energy at 0 K (Hartree): -417.965535
Internal energy at 298.15 K (Hartree): -417.956896
Enthalpy at 298.15 K (Hartree): -417.955952
Free energy at 298.15 K (Hartree): -418.000151
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1663.161148762
Atomization energy at 298.15 K (kcal/mol): -1672.849260213
Atomization enthalpy at 298.15 K (kcal/mol): -1682.332176221
Atomization free energy at 298.15 K (kcal/mol): -1548.382850063