Molecule SMILES: CC1OC11CC(C1)C#N
Rotational constants A, B, C (GHz): 4.95141, 0.85287, 0.81088
Dipole moment mu (Debye): 4.5659
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1424.2661
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -401.941217
Internal energy at 298.15 K (Hartree): -401.932505
Enthalpy at 298.15 K (Hartree): -401.931561
Free energy at 298.15 K (Hartree): -401.974945
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1796.5055562441
Atomization energy at 298.15 K (kcal/mol): -1807.037039791
Atomization enthalpy at 298.15 K (kcal/mol): -1817.112951804
Atomization free energy at 298.15 K (kcal/mol): -1674.792655586