Molecule SMILES: CC(=O)C1N2CCC12C
Rotational constants A, B, C (GHz): 2.66833, 1.36772, 1.10861
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1192.4398
Zero-point vibrational energy (Hartree): 0.169316
Internal energy at 0 K (Hartree): -403.128354
Internal energy at 298.15 K (Hartree): -403.119124
Enthalpy at 298.15 K (Hartree): -403.11818
Free energy at 298.15 K (Hartree): -403.162602
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1913.593088063
Atomization energy at 298.15 K (kcal/mol): -1925.576627436
Atomization enthalpy at 298.15 K (kcal/mol): -1936.838531459
Atomization free energy at 298.15 K (kcal/mol): -1778.835530313