Molecule SMILES: CC(=O)C1N2CC1(C)C2
Rotational constants A, B, C (GHz): 2.59353, 1.39331, 1.1575
Dipole moment mu (Debye): 3.8907
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1163.131
Zero-point vibrational energy (Hartree): 0.16954
Internal energy at 0 K (Hartree): -403.089769
Internal energy at 298.15 K (Hartree): -403.08076
Enthalpy at 298.15 K (Hartree): -403.079816
Free energy at 298.15 K (Hartree): -403.123807
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1889.380653298
Atomization energy at 298.15 K (kcal/mol): -1901.50287216
Atomization enthalpy at 298.15 K (kcal/mol): -1912.764776183
Atomization free energy at 298.15 K (kcal/mol): -1754.491318658