Molecule SMILES: N=C(OC=O)C#CC=O
Rotational constants A, B, C (GHz): 5.12839, 0.60302, 0.55224
Dipole moment mu (Debye): 2.0919
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): -0.1016
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1828.9279
Zero-point vibrational energy (Hartree): 0.074235
Internal energy at 0 K (Hartree): -472.612743
Internal energy at 298.15 K (Hartree): -472.60352
Enthalpy at 298.15 K (Hartree): -472.602576
Free energy at 298.15 K (Hartree): -472.649445
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1318.0613191941
Atomization energy at 298.15 K (kcal/mol): -1322.93957416
Atomization enthalpy at 298.15 K (kcal/mol): -1329.457510143
Atomization free energy at 298.15 K (kcal/mol): -1237.815468274