Molecule SMILES: CC(=O)C1(C)C2CCN12
Rotational constants A, B, C (GHz): 2.3284, 1.62101, 1.3259
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1081.6605
Zero-point vibrational energy (Hartree): 0.169147
Internal energy at 0 K (Hartree): -403.121515
Internal energy at 298.15 K (Hartree): -403.112236
Enthalpy at 298.15 K (Hartree): -403.111292
Free energy at 298.15 K (Hartree): -403.155723
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1909.3015540121
Atomization energy at 298.15 K (kcal/mol): -1921.254345444
Atomization enthalpy at 298.15 K (kcal/mol): -1932.516249467
Atomization free energy at 298.15 K (kcal/mol): -1774.5188959021