Molecule SMILES: CNC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.37195, 1.74422, 1.18592
Dipole moment mu (Debye): 4.4515
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1054.682
Zero-point vibrational energy (Hartree): 0.135618
Internal energy at 0 K (Hartree): -417.929747
Internal energy at 298.15 K (Hartree): -417.921472
Enthalpy at 298.15 K (Hartree): -417.920528
Free energy at 298.15 K (Hartree): -417.96268
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1640.70385667
Atomization energy at 298.15 K (kcal/mol): -1650.620381397
Atomization enthalpy at 298.15 K (kcal/mol): -1660.103297405
Atomization free energy at 298.15 K (kcal/mol): -1524.869460324