Molecule SMILES: N=COC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.49234, 1.27718, 0.99802
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1220.9306
Zero-point vibrational energy (Hartree): 0.135152
Internal energy at 0 K (Hartree): -418.002239
Internal energy at 298.15 K (Hartree): -417.99332
Enthalpy at 298.15 K (Hartree): -417.992376
Free energy at 298.15 K (Hartree): -418.036715
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1686.193239098
Atomization energy at 298.15 K (kcal/mol): -1695.705648029
Atomization enthalpy at 298.15 K (kcal/mol): -1705.188564037
Atomization free energy at 298.15 K (kcal/mol): -1571.327089139