Molecule SMILES: CC1CC(=N)NC(=O)C1
Rotational constants A, B, C (GHz): 1.91001, 1.68182, 0.92833
Dipole moment mu (Debye): 1.6267
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1250.7967
Zero-point vibrational energy (Hartree): 0.16123
Internal energy at 0 K (Hartree): -419.279721
Internal energy at 298.15 K (Hartree): -419.271266
Enthalpy at 298.15 K (Hartree): -419.270322
Free energy at 298.15 K (Hartree): -419.312903
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1859.973071522
Atomization energy at 298.15 K (kcal/mol): -1871.5537501171
Atomization enthalpy at 298.15 K (kcal/mol): -1882.2226581351
Atomization free energy at 298.15 K (kcal/mol): -1730.9239631451