Molecule SMILES: N=C(OC=O)C#CC#C
Rotational constants A, B, C (GHz): 5.33024, 0.63119, 0.56623
Dipole moment mu (Debye): 4.5234
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1786.1056
Zero-point vibrational energy (Hartree): 0.074513
Internal energy at 0 K (Hartree): -435.450104
Internal energy at 298.15 K (Hartree): -435.441169
Enthalpy at 298.15 K (Hartree): -435.440225
Free energy at 298.15 K (Hartree): -435.485053
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1352.679735706
Atomization energy at 298.15 K (kcal/mol): -1357.739340773
Atomization enthalpy at 298.15 K (kcal/mol): -1364.257276756
Atomization free energy at 298.15 K (kcal/mol): -1271.589885181