Molecule SMILES: O=CC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 3.13254, 1.33519, 1.01059
Dipole moment mu (Debye): 3.1212
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1141.4789
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -437.873324
Internal energy at 298.15 K (Hartree): -437.865206
Enthalpy at 298.15 K (Hartree): -437.864262
Free energy at 298.15 K (Hartree): -437.906853
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1617.5688548581
Atomization energy at 298.15 K (kcal/mol): -1626.695345754
Atomization enthalpy at 298.15 K (kcal/mol): -1635.585265757
Atomization free energy at 298.15 K (kcal/mol): -1508.846018009