Molecule SMILES: CC1(C#N)C2C(O)CN12
Rotational constants A, B, C (GHz): 3.47265, 1.18666, 1.1026
Dipole moment mu (Debye): 5.003
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1132.4036
Zero-point vibrational energy (Hartree): 0.135377
Internal energy at 0 K (Hartree): -417.964537
Internal energy at 298.15 K (Hartree): -417.955983
Enthalpy at 298.15 K (Hartree): -417.955038
Free energy at 298.15 K (Hartree): -417.997392
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1662.53489478
Atomization energy at 298.15 K (kcal/mol): -1672.2763444961
Atomization enthalpy at 298.15 K (kcal/mol): -1681.758632995
Atomization free energy at 298.15 K (kcal/mol): -1546.651552732