Molecule SMILES: CC1NC1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.08339, 1.01859, 0.9513
Dipole moment mu (Debye): 4.8743
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1308.1581
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -435.278942
Internal energy at 298.15 K (Hartree): -435.269928
Enthalpy at 298.15 K (Hartree): -435.268984
Free energy at 298.15 K (Hartree): -435.313189
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1710.880070667
Atomization energy at 298.15 K (kcal/mol): -1721.220791478
Atomization enthalpy at 298.15 K (kcal/mol): -1731.296703491
Atomization free energy at 298.15 K (kcal/mol): -1588.8766333421