Molecule SMILES: CC1(N)COC1C#N
Rotational constants A, B, C (GHz): 3.05211, 1.76601, 1.4637
Dipole moment mu (Debye): 5.2486
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 906.3042
Zero-point vibrational energy (Hartree): 0.129906
Internal energy at 0 K (Hartree): -379.90603
Internal energy at 298.15 K (Hartree): -379.897811
Enthalpy at 298.15 K (Hartree): -379.896867
Free energy at 298.15 K (Hartree): -379.938604
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1529.669276665
Atomization energy at 298.15 K (kcal/mol): -1538.731761643
Atomization enthalpy at 298.15 K (kcal/mol): -1547.622309155
Atomization free energy at 298.15 K (kcal/mol): -1422.736722993