Molecule SMILES: CC1(CN=C(C1=O)N)C
Rotational constants A, B, C (GHz): 2.54198, 1.48587, 1.18554
Dipole moment mu (Debye): 0.567
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1121.652
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -419.259103
Internal energy at 298.15 K (Hartree): -419.249779
Enthalpy at 298.15 K (Hartree): -419.248835
Free energy at 298.15 K (Hartree): -419.293087
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1847.03509096
Atomization energy at 298.15 K (kcal/mol): -1858.070464234
Atomization enthalpy at 298.15 K (kcal/mol): -1868.739372252
Atomization free energy at 298.15 K (kcal/mol): -1718.4892448011