Molecule SMILES: N=COCC#C
Rotational constants A, B, C (GHz): 9.41986, 2.01611, 1.74724
Dipole moment mu (Debye): 3.3466
Isotropic polarizability alpha (Bohr^3): 50.16
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 665.5192
Zero-point vibrational energy (Hartree): 0.083043
Internal energy at 0 K (Hartree): -285.242094
Internal energy at 298.15 K (Hartree): -285.235491
Enthalpy at 298.15 K (Hartree): -285.234547
Free energy at 298.15 K (Hartree): -285.272892
Heat capacity at 298.15 K (cal/mol K): 21.973
Atomization energy at 0 K (kcal/mol): -1070.028974309
Atomization energy at 298.15 K (kcal/mol): -1075.662122602
Atomization enthalpy at 298.15 K (kcal/mol): -1081.588945107
Atomization free energy at 298.15 K (kcal/mol): -1000.60075104