Molecule SMILES: CC1CCC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.09719, 1.34505, 1.05035
Dipole moment mu (Debye): 3.2486
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1176.7402
Zero-point vibrational energy (Hartree): 0.172501
Internal energy at 0 K (Hartree): -403.164195
Internal energy at 298.15 K (Hartree): -403.155915
Enthalpy at 298.15 K (Hartree): -403.15497
Free energy at 298.15 K (Hartree): -403.19712
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1936.0836381321
Atomization energy at 298.15 K (kcal/mol): -1948.6633110551
Atomization enthalpy at 298.15 K (kcal/mol): -1959.924587569
Atomization free energy at 298.15 K (kcal/mol): -1800.495885975