Molecule SMILES: N=COCC(=O)C#C
Rotational constants A, B, C (GHz): 7.17977, 1.01006, 0.92191
Dipole moment mu (Debye): 5.0284
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1179.5668
Zero-point vibrational energy (Hartree): 0.092475
Internal energy at 0 K (Hartree): -398.561782
Internal energy at 298.15 K (Hartree): -398.553387
Enthalpy at 298.15 K (Hartree): -398.552443
Free energy at 298.15 K (Hartree): -398.59557
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1326.264116842
Atomization energy at 298.15 K (kcal/mol): -1332.550502004
Atomization enthalpy at 298.15 K (kcal/mol): -1339.662061501
Atomization free energy at 298.15 K (kcal/mol): -1240.201885001