Molecule SMILES: CC(=O)C(=NC)NC
Rotational constants A, B, C (GHz): 2.3596, 1.96777, 1.09478
Dipole moment mu (Debye): 2.3986
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1094.3817
Zero-point vibrational energy (Hartree): 0.150995
Internal energy at 0 K (Hartree): -381.139023
Internal energy at 298.15 K (Hartree): -381.12896
Enthalpy at 298.15 K (Hartree): -381.128016
Free energy at 298.15 K (Hartree): -381.174884
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1675.531861188
Atomization energy at 298.15 K (kcal/mol): -1685.214325058
Atomization enthalpy at 298.15 K (kcal/mol): -1695.29086458
Atomization free energy at 298.15 K (kcal/mol): -1557.290967827