Molecule SMILES: OC(C#N)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.88619, 1.31985, 1.09226
Dipole moment mu (Debye): 3.5073
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1137.7526
Zero-point vibrational energy (Hartree): 0.1482
Internal energy at 0 K (Hartree): -401.905119
Internal energy at 298.15 K (Hartree): -401.896887
Enthalpy at 298.15 K (Hartree): -401.895943
Free energy at 298.15 K (Hartree): -401.938351
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1773.853736362
Atomization energy at 298.15 K (kcal/mol): -1784.686424229
Atomization enthalpy at 298.15 K (kcal/mol): -1794.762336242
Atomization free energy at 298.15 K (kcal/mol): -1651.82959124