Molecule SMILES: CCC1N2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.58163, 1.25998, 1.07647
Dipole moment mu (Debye): 2.3946
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1240.0205
Zero-point vibrational energy (Hartree): 0.169226
Internal energy at 0 K (Hartree): -403.132378
Internal energy at 298.15 K (Hartree): -403.122973
Enthalpy at 298.15 K (Hartree): -403.122028
Free energy at 298.15 K (Hartree): -403.16675
Heat capacity at 298.15 K (cal/mol K): 34.653
Atomization energy at 0 K (kcal/mol): -1916.1181842791
Atomization energy at 298.15 K (kcal/mol): -1927.9919095771
Atomization enthalpy at 298.15 K (kcal/mol): -1939.253186091
Atomization free energy at 298.15 K (kcal/mol): -1781.438437645