Molecule SMILES: N=COCC(C#C)C#C
Rotational constants A, B, C (GHz): 3.11248, 0.96052, 0.76647
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1430.3896
Zero-point vibrational energy (Hartree): 0.120739
Internal energy at 0 K (Hartree): -400.664862
Internal energy at 298.15 K (Hartree): -400.65506
Enthalpy at 298.15 K (Hartree): -400.654115
Free energy at 298.15 K (Hartree): -400.700398
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -1623.4329264631
Atomization energy at 298.15 K (kcal/mol): -1631.503319712
Atomization enthalpy at 298.15 K (kcal/mol): -1640.392612206
Atomization free energy at 298.15 K (kcal/mol): -1516.225523849