Molecule SMILES: CCC(OC=NC)C#N
Rotational constants A, B, C (GHz): 2.1469, 0.95731, 0.68995
Dipole moment mu (Debye): 3.3925
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1655.1349
Zero-point vibrational energy (Hartree): 0.156339
Internal energy at 0 K (Hartree): -419.216018
Internal energy at 298.15 K (Hartree): -419.205427
Enthalpy at 298.15 K (Hartree): -419.204482
Free energy at 298.15 K (Hartree): -419.252969
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -1819.9988656951
Atomization energy at 298.15 K (kcal/mol): -1830.239185066
Atomization enthalpy at 298.15 K (kcal/mol): -1840.907465575
Atomization free energy at 298.15 K (kcal/mol): -1693.314838739