Molecule SMILES: CN1CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.35053, 1.73568, 1.14454
Dipole moment mu (Debye): 2.9114
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1110.051
Zero-point vibrational energy (Hartree): 0.171725
Internal energy at 0 K (Hartree): -403.15361
Internal energy at 298.15 K (Hartree): -403.145401
Enthalpy at 298.15 K (Hartree): -403.144457
Free energy at 298.15 K (Hartree): -403.186457
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1929.441455367
Atomization energy at 298.15 K (kcal/mol): -1942.065681429
Atomization enthalpy at 298.15 K (kcal/mol): -1953.327585452
Atomization free energy at 298.15 K (kcal/mol): -1793.804757508