Molecule SMILES: CNC1=NCC(C)C1=O
Rotational constants A, B, C (GHz): 3.15082, 1.19309, 0.91369
Dipole moment mu (Debye): 0.4044
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1310.7766
Zero-point vibrational energy (Hartree): 0.15939
Internal energy at 0 K (Hartree): -419.25291
Internal energy at 298.15 K (Hartree): -419.243336
Enthalpy at 298.15 K (Hartree): -419.242392
Free energy at 298.15 K (Hartree): -419.287937
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1843.148927723
Atomization energy at 298.15 K (kcal/mol): -1854.027423747
Atomization enthalpy at 298.15 K (kcal/mol): -1864.696331765
Atomization free energy at 298.15 K (kcal/mol): -1715.257573451