Molecule SMILES: CC1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.5521, 1.78012, 1.2418
Dipole moment mu (Debye): 0.5002
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 952.3938
Zero-point vibrational energy (Hartree): 0.132144
Internal energy at 0 K (Hartree): -379.990533
Internal energy at 298.15 K (Hartree): -379.983043
Enthalpy at 298.15 K (Hartree): -379.982099
Free energy at 298.15 K (Hartree): -380.022645
Heat capacity at 298.15 K (cal/mol K): 27.87
Atomization energy at 0 K (kcal/mol): -1582.6956696921
Atomization energy at 298.15 K (kcal/mol): -1592.215608731
Atomization enthalpy at 298.15 K (kcal/mol): -1601.106156243
Atomization free energy at 298.15 K (kcal/mol): -1475.4732068621