Molecule SMILES: CC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.67028, 1.86322, 1.40509
Dipole moment mu (Debye): 3.4127
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 899.6034
Zero-point vibrational energy (Hartree): 0.143343
Internal energy at 0 K (Hartree): -363.871768
Internal energy at 298.15 K (Hartree): -363.864597
Enthalpy at 298.15 K (Hartree): -363.863652
Free energy at 298.15 K (Hartree): -363.903045
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1656.773734651
Atomization energy at 298.15 K (kcal/mol): -1667.3830293141
Atomization enthalpy at 298.15 K (kcal/mol): -1676.865945322
Atomization free energy at 298.15 K (kcal/mol): -1542.6499278391