Molecule SMILES: C1CN(C(=N1)N)C=O
Rotational constants A, B, C (GHz): 3.74192, 1.96146, 1.31409
Dipole moment mu (Debye): 2.0778
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 884.7578
Zero-point vibrational energy (Hartree): 0.121208
Internal energy at 0 K (Hartree): -396.031822
Internal energy at 298.15 K (Hartree): -396.024464
Enthalpy at 298.15 K (Hartree): -396.02352
Free energy at 298.15 K (Hartree): -396.063675
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1460.000717449
Atomization energy at 298.15 K (kcal/mol): -1468.714307423
Atomization enthalpy at 298.15 K (kcal/mol): -1477.01185893
Atomization free energy at 298.15 K (kcal/mol): -1358.993103755