Molecule SMILES: CN=c1[nH]c(no1)CO
Rotational constants A, B, C (GHz): 4.90235, 0.91338, 0.7978
Dipole moment mu (Debye): 2.7125
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1408.1948
Zero-point vibrational energy (Hartree): 0.123589
Internal energy at 0 K (Hartree): -471.185718
Internal energy at 298.15 K (Hartree): -471.176588
Enthalpy at 298.15 K (Hartree): -471.175644
Free energy at 298.15 K (Hartree): -471.220619
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1516.047938802
Atomization energy at 298.15 K (kcal/mol): -1524.538135572
Atomization enthalpy at 298.15 K (kcal/mol): -1533.428055575
Atomization free energy at 298.15 K (kcal/mol): -1407.569830463