Molecule SMILES: CNC(=O)CC1NC1C
Rotational constants A, B, C (GHz): 3.21432, 0.88368, 0.77813
Dipole moment mu (Debye): 4.0237
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1551.1941
Zero-point vibrational energy (Hartree): 0.182316
Internal energy at 0 K (Hartree): -420.421934
Internal energy at 298.15 K (Hartree): -420.41164
Enthalpy at 298.15 K (Hartree): -420.410696
Free energy at 298.15 K (Hartree): -420.458289
Heat capacity at 298.15 K (cal/mol K): 36.406
Atomization energy at 0 K (kcal/mol): -1948.8703890251
Atomization energy at 298.15 K (kcal/mol): -1961.074184057
Atomization enthalpy at 298.15 K (kcal/mol): -1972.929084085
Atomization free energy at 298.15 K (kcal/mol): -1808.441404933