Molecule SMILES: CCC1N=CN(C)C1=O
Rotational constants A, B, C (GHz): 3.26543, 1.18482, 0.92679
Dipole moment mu (Debye): 2.4595
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1299.9087
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -419.26602
Internal energy at 298.15 K (Hartree): -419.256759
Enthalpy at 298.15 K (Hartree): -419.255815
Free energy at 298.15 K (Hartree): -419.300499
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1851.375570713
Atomization energy at 298.15 K (kcal/mol): -1862.450477054
Atomization enthalpy at 298.15 K (kcal/mol): -1873.119385072
Atomization free energy at 298.15 K (kcal/mol): -1723.140341509