Molecule SMILES: OC(C#C)C1=NON=C1
Rotational constants A, B, C (GHz): 3.46932, 1.21324, 0.92758
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1160.2218
Zero-point vibrational energy (Hartree): 0.087592
Internal energy at 0 K (Hartree): -452.652512
Internal energy at 298.15 K (Hartree): -452.644499
Enthalpy at 298.15 K (Hartree): -452.643555
Free energy at 298.15 K (Hartree): -452.686126
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1330.74578612
Atomization energy at 298.15 K (kcal/mol): -1337.27187972
Atomization enthalpy at 298.15 K (kcal/mol): -1344.382811708
Atomization free energy at 298.15 K (kcal/mol): -1241.824623275