Molecule SMILES: CC1(C#N)C2NC1C2O
Rotational constants A, B, C (GHz): 2.27245, 1.96643, 1.20939
Dipole moment mu (Debye): 4.3461
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1018.5158
Zero-point vibrational energy (Hartree): 0.135482
Internal energy at 0 K (Hartree): -417.94106
Internal energy at 298.15 K (Hartree): -417.932702
Enthalpy at 298.15 K (Hartree): -417.931757
Free energy at 298.15 K (Hartree): -417.973623
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1647.802865987
Atomization energy at 298.15 K (kcal/mol): -1657.667307467
Atomization enthalpy at 298.15 K (kcal/mol): -1667.149595966
Atomization free energy at 298.15 K (kcal/mol): -1531.736291311