Molecule SMILES: CC1C2N1CC21CCO1
Rotational constants A, B, C (GHz): 4.09788, 1.09471, 1.02159
Dipole moment mu (Debye): 2.8123
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1254.665
Zero-point vibrational energy (Hartree): 0.170747
Internal energy at 0 K (Hartree): -403.086687
Internal energy at 298.15 K (Hartree): -403.078327
Enthalpy at 298.15 K (Hartree): -403.077383
Free energy at 298.15 K (Hartree): -403.119866
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1887.44667056
Atomization energy at 298.15 K (kcal/mol): -1899.9761427631
Atomization enthalpy at 298.15 K (kcal/mol): -1911.238046786
Atomization free energy at 298.15 K (kcal/mol): -1752.018305689