Molecule SMILES: COC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.08303, 1.68513, 1.10773
Dipole moment mu (Debye): 3.7657
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1114.9743
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -417.936414
Internal energy at 298.15 K (Hartree): -417.928183
Enthalpy at 298.15 K (Hartree): -417.927239
Free energy at 298.15 K (Hartree): -417.969618
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1644.8874591731
Atomization energy at 298.15 K (kcal/mol): -1654.8315942961
Atomization enthalpy at 298.15 K (kcal/mol): -1664.314510304
Atomization free energy at 298.15 K (kcal/mol): -1529.2231177661