Molecule SMILES: CN=C1NCC(C)C1=O
Rotational constants A, B, C (GHz): 3.20375, 1.19921, 0.90688
Dipole moment mu (Debye): 5.129
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1309.0711
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -419.239415
Internal energy at 298.15 K (Hartree): -419.230034
Enthalpy at 298.15 K (Hartree): -419.22909
Free energy at 298.15 K (Hartree): -419.273755
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1834.680693768
Atomization energy at 298.15 K (kcal/mol): -1845.680299029
Atomization enthalpy at 298.15 K (kcal/mol): -1856.349207047
Atomization free energy at 298.15 K (kcal/mol): -1706.358240813