Molecule SMILES: CC(C#C)C1=NON=C1
Rotational constants A, B, C (GHz): 3.30075, 1.1506, 0.981
Dipole moment mu (Debye): 3.4809
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1193.9888
Zero-point vibrational energy (Hartree): 0.111204
Internal energy at 0 K (Hartree): -416.735165
Internal energy at 298.15 K (Hartree): -416.726839
Enthalpy at 298.15 K (Hartree): -416.725894
Free energy at 298.15 K (Hartree): -416.769121
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1518.944520346
Atomization energy at 298.15 K (kcal/mol): -1527.051936626
Atomization enthalpy at 298.15 K (kcal/mol): -1535.348233115
Atomization free energy at 298.15 K (kcal/mol): -1417.123027479