Molecule SMILES: N=COC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.43438, 0.71492, 0.70116
Dipole moment mu (Debye): 0.9828
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1585.311
Zero-point vibrational energy (Hartree): 0.135773
Internal energy at 0 K (Hartree): -418.00721
Internal energy at 298.15 K (Hartree): -417.998352
Enthalpy at 298.15 K (Hartree): -417.997408
Free energy at 298.15 K (Hartree): -418.042888
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1689.312586337
Atomization energy at 298.15 K (kcal/mol): -1698.863273317
Atomization enthalpy at 298.15 K (kcal/mol): -1708.346189325
Atomization free energy at 298.15 K (kcal/mol): -1575.200702196