Molecule SMILES: CN1CC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.3791, 1.39469, 1.28996
Dipole moment mu (Debye): 2.1056
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1070.8311
Zero-point vibrational energy (Hartree): 0.171989
Internal energy at 0 K (Hartree): -403.083754
Internal energy at 298.15 K (Hartree): -403.076029
Enthalpy at 298.15 K (Hartree): -403.075085
Free energy at 298.15 K (Hartree): -403.115646
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1885.606186663
Atomization energy at 298.15 K (kcal/mol): -1898.5341270811
Atomization enthalpy at 298.15 K (kcal/mol): -1909.796031104
Atomization free energy at 298.15 K (kcal/mol): -1749.3702177091