Molecule SMILES: CNC1C(C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.60731, 1.10823, 0.99349
Dipole moment mu (Debye): 4.6212
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1296.8009
Zero-point vibrational energy (Hartree): 0.157316
Internal energy at 0 K (Hartree): -419.188126
Internal energy at 298.15 K (Hartree): -419.177891
Enthalpy at 298.15 K (Hartree): -419.176947
Free energy at 298.15 K (Hartree): -419.22316
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1802.4963846671
Atomization energy at 298.15 K (kcal/mol): -1812.960097242
Atomization enthalpy at 298.15 K (kcal/mol): -1823.62900526
Atomization free energy at 298.15 K (kcal/mol): -1674.609422958