Molecule SMILES: CC1CC(=O)N1C
Rotational constants A, B, C (GHz): 3.86842, 2.49421, 1.67658
Dipole moment mu (Debye): 3.7929
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 768.9361
Zero-point vibrational energy (Hartree): 0.136329
Internal energy at 0 K (Hartree): -325.808754
Internal energy at 298.15 K (Hartree): -325.801157
Enthalpy at 298.15 K (Hartree): -325.800213
Free energy at 298.15 K (Hartree): -325.840453
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1521.0799334731
Atomization energy at 298.15 K (kcal/mol): -1530.532729049
Atomization enthalpy at 298.15 K (kcal/mol): -1539.42390407
Atomization free energy at 298.15 K (kcal/mol): -1416.3480538641