Molecule SMILES: CC1(C#N)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.39369, 1.53804, 1.4521
Dipole moment mu (Debye): 2.965
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1007.232
Zero-point vibrational energy (Hartree): 0.135454
Internal energy at 0 K (Hartree): -417.940853
Internal energy at 298.15 K (Hartree): -417.932487
Enthalpy at 298.15 K (Hartree): -417.931543
Free energy at 298.15 K (Hartree): -417.973499
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1647.672971624
Atomization energy at 298.15 K (kcal/mol): -1657.532393032
Atomization enthalpy at 298.15 K (kcal/mol): -1667.01530904
Atomization free energy at 298.15 K (kcal/mol): -1531.6584801951