Molecule SMILES: O=CC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 2.98166, 1.60822, 1.49461
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 953.2382
Zero-point vibrational energy (Hartree): 0.149182
Internal energy at 0 K (Hartree): -401.897872
Internal energy at 298.15 K (Hartree): -401.890718
Enthalpy at 298.15 K (Hartree): -401.889774
Free energy at 298.15 K (Hartree): -401.929866
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1769.3061786391
Atomization energy at 298.15 K (kcal/mol): -1780.815321208
Atomization enthalpy at 298.15 K (kcal/mol): -1790.891233221
Atomization free energy at 298.15 K (kcal/mol): -1646.505177375