Molecule SMILES: C1CN(C(=N1)CO)C=O
Rotational constants A, B, C (GHz): 1.937, 1.75823, 0.93769
Dipole moment mu (Debye): 2.3537
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1200.2431
Zero-point vibrational energy (Hartree): 0.13625
Internal energy at 0 K (Hartree): -455.172203
Internal energy at 298.15 K (Hartree): -455.16329
Enthalpy at 298.15 K (Hartree): -455.162345
Free energy at 298.15 K (Hartree): -455.20665
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1656.1713260111
Atomization energy at 298.15 K (kcal/mol): -1665.6868724871
Atomization enthalpy at 298.15 K (kcal/mol): -1675.169160986
Atomization free energy at 298.15 K (kcal/mol): -1541.030954619