Molecule SMILES: CCC1OC=NC1C#N
Rotational constants A, B, C (GHz): 2.17095, 1.57022, 0.99947
Dipole moment mu (Debye): 4.1309
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1178.8224
Zero-point vibrational energy (Hartree): 0.136617
Internal energy at 0 K (Hartree): -418.036862
Internal energy at 298.15 K (Hartree): -418.028271
Enthalpy at 298.15 K (Hartree): -418.027327
Free energy at 298.15 K (Hartree): -418.071161
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1707.919483205
Atomization energy at 298.15 K (kcal/mol): -1717.637715088
Atomization enthalpy at 298.15 K (kcal/mol): -1727.120631096
Atomization free energy at 298.15 K (kcal/mol): -1592.942264153