Molecule SMILES: CC(=O)C1CCC2NC12
Rotational constants A, B, C (GHz): 3.08412, 1.20223, 1.13751
Dipole moment mu (Debye): 3.1331
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1176.7696
Zero-point vibrational energy (Hartree): 0.172098
Internal energy at 0 K (Hartree): -403.159327
Internal energy at 298.15 K (Hartree): -403.150868
Enthalpy at 298.15 K (Hartree): -403.149924
Free energy at 298.15 K (Hartree): -403.192752
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1933.0289243201
Atomization energy at 298.15 K (kcal/mol): -1945.496273132
Atomization enthalpy at 298.15 K (kcal/mol): -1956.758177155
Atomization free energy at 298.15 K (kcal/mol): -1797.754926663