Molecule SMILES: CC1(NC1C1CO1)C#N
Rotational constants A, B, C (GHz): 3.23716, 0.96189, 0.91979
Dipole moment mu (Debye): 2.6375
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1321.4029
Zero-point vibrational energy (Hartree): 0.134839
Internal energy at 0 K (Hartree): -417.969482
Internal energy at 298.15 K (Hartree): -417.960531
Enthalpy at 298.15 K (Hartree): -417.959586
Free energy at 298.15 K (Hartree): -418.003739
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1665.6379267851
Atomization energy at 298.15 K (kcal/mol): -1675.1302554281
Atomization enthalpy at 298.15 K (kcal/mol): -1684.612543927
Atomization free energy at 298.15 K (kcal/mol): -1550.634352355