Molecule SMILES: COC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.51309, 1.36998, 1.34107
Dipole moment mu (Debye): 4.2184
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 997.1583
Zero-point vibrational energy (Hartree): 0.129621
Internal energy at 0 K (Hartree): -379.896832
Internal energy at 298.15 K (Hartree): -379.888282
Enthalpy at 298.15 K (Hartree): -379.887338
Free energy at 298.15 K (Hartree): -379.929746
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1523.8974488831
Atomization energy at 298.15 K (kcal/mol): -1532.7522283821
Atomization enthalpy at 298.15 K (kcal/mol): -1541.642775894
Atomization free energy at 298.15 K (kcal/mol): -1417.1782482711