Molecule SMILES: COC1(CC1(C)N)C#N
Rotational constants A, B, C (GHz): 2.1029, 1.56718, 1.07257
Dipole moment mu (Debye): 4.4282
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1186.6784
Zero-point vibrational energy (Hartree): 0.156972
Internal energy at 0 K (Hartree): -419.190943
Internal energy at 298.15 K (Hartree): -419.18085
Enthalpy at 298.15 K (Hartree): -419.179905
Free energy at 298.15 K (Hartree): -419.225407
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1804.2640775201
Atomization energy at 298.15 K (kcal/mol): -1814.8168963731
Atomization enthalpy at 298.15 K (kcal/mol): -1825.485176882
Atomization free energy at 298.15 K (kcal/mol): -1676.0194356811