Molecule SMILES: CN=COCC(C)C#C
Rotational constants A, B, C (GHz): 5.26551, 0.59008, 0.54824
Dipole moment mu (Debye): 2.2511
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 2024.4166
Zero-point vibrational energy (Hartree): 0.16707
Internal energy at 0 K (Hartree): -403.111674
Internal energy at 298.15 K (Hartree): -403.100724
Enthalpy at 298.15 K (Hartree): -403.09978
Free energy at 298.15 K (Hartree): -403.149343
Heat capacity at 298.15 K (cal/mol K): 37.868
Atomization energy at 0 K (kcal/mol): -1903.126237943
Atomization energy at 298.15 K (kcal/mol): -1914.030461836
Atomization enthalpy at 298.15 K (kcal/mol): -1925.292365859
Atomization free energy at 298.15 K (kcal/mol): -1770.515388482