Molecule SMILES: CC12CCC(C#N)C1O2
Rotational constants A, B, C (GHz): 3.82848, 1.15996, 1.00166
Dipole moment mu (Debye): 5.3152
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1200.8394
Zero-point vibrational energy (Hartree): 0.148079
Internal energy at 0 K (Hartree): -401.970354
Internal energy at 298.15 K (Hartree): -401.96209
Enthalpy at 298.15 K (Hartree): -401.961146
Free energy at 298.15 K (Hartree): -402.003144
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1814.7892859771
Atomization energy at 298.15 K (kcal/mol): -1825.6018935561
Atomization enthalpy at 298.15 K (kcal/mol): -1835.677805569
Atomization free energy at 298.15 K (kcal/mol): -1692.4877818771