Molecule SMILES: N=COCC1=CON=C1
Rotational constants A, B, C (GHz): 4.33051, 0.90971, 0.80561
Dipole moment mu (Debye): 3.2331
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1360.3893
Zero-point vibrational energy (Hartree): 0.113027
Internal energy at 0 K (Hartree): -453.924124
Internal energy at 298.15 K (Hartree): -453.916089
Enthalpy at 298.15 K (Hartree): -453.915145
Free energy at 298.15 K (Hartree): -453.958645
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1500.8421407141
Atomization energy at 298.15 K (kcal/mol): -1509.131534604
Atomization enthalpy at 298.15 K (kcal/mol): -1517.428458602
Atomization free energy at 298.15 K (kcal/mol): -1399.11916676