Molecule SMILES: COC(C)C1NC1C#N
Rotational constants A, B, C (GHz): 2.49974, 1.11717, 0.97034
Dipole moment mu (Debye): 4.6355
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1310.2929
Zero-point vibrational energy (Hartree): 0.157939
Internal energy at 0 K (Hartree): -419.177709
Internal energy at 298.15 K (Hartree): -419.167889
Enthalpy at 298.15 K (Hartree): -419.166944
Free energy at 298.15 K (Hartree): -419.213455
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1795.959623414
Atomization energy at 298.15 K (kcal/mol): -1806.683752224
Atomization enthalpy at 298.15 K (kcal/mol): -1817.352032733
Atomization free energy at 298.15 K (kcal/mol): -1668.519448113