Molecule SMILES: CCC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 3.17004, 1.0584, 0.85917
Dipole moment mu (Debye): 1.262
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1373.0135
Zero-point vibrational energy (Hartree): 0.14656
Internal energy at 0 K (Hartree): -401.938006
Internal energy at 298.15 K (Hartree): -401.928746
Enthalpy at 298.15 K (Hartree): -401.927802
Free energy at 298.15 K (Hartree): -401.973388
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1794.490624845
Atomization energy at 298.15 K (kcal/mol): -1804.67823346
Atomization enthalpy at 298.15 K (kcal/mol): -1814.754145473
Atomization free energy at 298.15 K (kcal/mol): -1673.815624073