Molecule SMILES: CC(=O)C1CC2CCN12
Rotational constants A, B, C (GHz): 3.04128, 1.28678, 1.18837
Dipole moment mu (Debye): 1.258
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1147.3582
Zero-point vibrational energy (Hartree): 0.170569
Internal energy at 0 K (Hartree): -403.120497
Internal energy at 298.15 K (Hartree): -403.111764
Enthalpy at 298.15 K (Hartree): -403.11082
Free energy at 298.15 K (Hartree): -403.154754
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1908.6627498501
Atomization energy at 298.15 K (kcal/mol): -1920.958161196
Atomization enthalpy at 298.15 K (kcal/mol): -1932.220065219
Atomization free energy at 298.15 K (kcal/mol): -1773.9108396811