Molecule SMILES: CC1COCC(N1)C#N
Rotational constants A, B, C (GHz): 2.4182, 1.38368, 1.10664
Dipole moment mu (Debye): 4.8637
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1170.5446
Zero-point vibrational energy (Hartree): 0.160873
Internal energy at 0 K (Hartree): -419.214587
Internal energy at 298.15 K (Hartree): -419.206065
Enthalpy at 298.15 K (Hartree): -419.205121
Free energy at 298.15 K (Hartree): -419.247672
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1819.1009003161
Atomization energy at 298.15 K (kcal/mol): -1830.6395358081
Atomization enthalpy at 298.15 K (kcal/mol): -1841.308443826
Atomization free energy at 298.15 K (kcal/mol): -1689.9909235661