Molecule SMILES: CC1C2CC3(O)CN1C23
Rotational constants A, B, C (GHz): 3.2625, 1.48049, 1.37781
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1026.4972
Zero-point vibrational energy (Hartree): 0.171393
Internal energy at 0 K (Hartree): -403.086926
Internal energy at 298.15 K (Hartree): -403.078976
Enthalpy at 298.15 K (Hartree): -403.078032
Free energy at 298.15 K (Hartree): -403.11883
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1887.5966452111
Atomization energy at 298.15 K (kcal/mol): -1900.3833961041
Atomization enthalpy at 298.15 K (kcal/mol): -1911.645300127
Atomization free energy at 298.15 K (kcal/mol): -1751.3682063651