Molecule SMILES: CCC(C1CN1)C(N)=O
Rotational constants A, B, C (GHz): 1.88431, 1.3467, 0.94612
Dipole moment mu (Debye): 4.1835
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1335.5378
Zero-point vibrational energy (Hartree): 0.181702
Internal energy at 0 K (Hartree): -420.41719
Internal energy at 298.15 K (Hartree): -420.4066
Enthalpy at 298.15 K (Hartree): -420.405656
Free energy at 298.15 K (Hartree): -420.454023
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -1945.8934863291
Atomization energy at 298.15 K (kcal/mol): -1957.9115386971
Atomization enthalpy at 298.15 K (kcal/mol): -1969.7664387251
Atomization free energy at 298.15 K (kcal/mol): -1805.7644515391