Molecule SMILES: CC1(N)COC1(C)C#N
Rotational constants A, B, C (GHz): 2.2035, 1.52934, 1.36496
Dipole moment mu (Debye): 4.2909
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1076.6868
Zero-point vibrational energy (Hartree): 0.157528
Internal energy at 0 K (Hartree): -419.201508
Internal energy at 298.15 K (Hartree): -419.191907
Enthalpy at 298.15 K (Hartree): -419.190963
Free energy at 298.15 K (Hartree): -419.235212
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1810.893710105
Atomization energy at 298.15 K (kcal/mol): -1821.755263386
Atomization enthalpy at 298.15 K (kcal/mol): -1832.424171404
Atomization free energy at 298.15 K (kcal/mol): -1682.172161426