Molecule SMILES: CC1NC1COCC#N
Rotational constants A, B, C (GHz): 5.79784, 0.59506, 0.56479
Dipole moment mu (Debye): 4.937
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1925.9311
Zero-point vibrational energy (Hartree): 0.157865
Internal energy at 0 K (Hartree): -419.176824
Internal energy at 298.15 K (Hartree): -419.166887
Enthalpy at 298.15 K (Hartree): -419.165943
Free energy at 298.15 K (Hartree): -419.213253
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1795.4042779491
Atomization energy at 298.15 K (kcal/mol): -1806.054988206
Atomization enthalpy at 298.15 K (kcal/mol): -1816.723896224
Atomization free energy at 298.15 K (kcal/mol): -1668.392691295