Molecule SMILES: CN=C1NC(C)CC1=O
Rotational constants A, B, C (GHz): 2.83078, 1.26267, 0.98408
Dipole moment mu (Debye): 3.4672
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1260.0425
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -419.241415
Internal energy at 298.15 K (Hartree): -419.232066
Enthalpy at 298.15 K (Hartree): -419.231122
Free energy at 298.15 K (Hartree): -419.276178
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1835.935711768
Atomization energy at 298.15 K (kcal/mol): -1846.955397317
Atomization enthalpy at 298.15 K (kcal/mol): -1857.624305335
Atomization free energy at 298.15 K (kcal/mol): -1707.87869512