Molecule SMILES: O=C1CN2CC3CCC123
Rotational constants A, B, C (GHz): 2.83501, 1.69432, 1.27886
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1012.3843
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -401.902768
Internal energy at 298.15 K (Hartree): -401.895425
Enthalpy at 298.15 K (Hartree): -401.894481
Free energy at 298.15 K (Hartree): -401.934651
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1772.378462703
Atomization energy at 298.15 K (kcal/mol): -1783.769006071
Atomization enthalpy at 298.15 K (kcal/mol): -1793.844918084
Atomization free energy at 298.15 K (kcal/mol): -1649.50780794