Molecule SMILES: OC(C#C)C1NC1C#N
Rotational constants A, B, C (GHz): 3.90595, 1.03585, 0.89863
Dipole moment mu (Debye): 5.7325
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1246.7192
Zero-point vibrational energy (Hartree): 0.111314
Internal energy at 0 K (Hartree): -416.743379
Internal energy at 298.15 K (Hartree): -416.734561
Enthalpy at 298.15 K (Hartree): -416.733617
Free energy at 298.15 K (Hartree): -416.777277
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1524.098879272
Atomization energy at 298.15 K (kcal/mol): -1531.897561124
Atomization enthalpy at 298.15 K (kcal/mol): -1540.194485122
Atomization free energy at 298.15 K (kcal/mol): -1422.2409908831