Molecule SMILES: CCC(OC=NC)C#C
Rotational constants A, B, C (GHz): 2.12074, 0.9632, 0.69009
Dipole moment mu (Debye): 2.605
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1676.4743
Zero-point vibrational energy (Hartree): 0.166771
Internal energy at 0 K (Hartree): -403.111061
Internal energy at 298.15 K (Hartree): -403.100161
Enthalpy at 298.15 K (Hartree): -403.099216
Free energy at 298.15 K (Hartree): -403.148035
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -1902.7415749261
Atomization energy at 298.15 K (kcal/mol): -1913.677174269
Atomization enthalpy at 298.15 K (kcal/mol): -1924.938450783
Atomization free energy at 298.15 K (kcal/mol): -1769.69460671