Molecule SMILES: CC1COC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.14986, 1.67696, 1.13285
Dipole moment mu (Debye): 4.7863
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1102.6321
Zero-point vibrational energy (Hartree): 0.137016
Internal energy at 0 K (Hartree): -418.044546
Internal energy at 298.15 K (Hartree): -418.036108
Enthalpy at 298.15 K (Hartree): -418.035164
Free energy at 298.15 K (Hartree): -418.077856
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1712.7412623611
Atomization energy at 298.15 K (kcal/mol): -1722.555503121
Atomization enthalpy at 298.15 K (kcal/mol): -1732.038419129
Atomization free energy at 298.15 K (kcal/mol): -1597.143436908