Molecule SMILES: CC1N2CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.45089, 1.7042, 1.29103
Dipole moment mu (Debye): 2.1459
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1061.1507
Zero-point vibrational energy (Hartree): 0.171167
Internal energy at 0 K (Hartree): -403.140231
Internal energy at 298.15 K (Hartree): -403.131766
Enthalpy at 298.15 K (Hartree): -403.130822
Free energy at 298.15 K (Hartree): -403.172825
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1921.0460124561
Atomization energy at 298.15 K (kcal/mol): -1933.5095962141
Atomization enthalpy at 298.15 K (kcal/mol): -1944.771500237
Atomization free energy at 298.15 K (kcal/mol): -1785.25055482