Molecule SMILES: CN1C2CC3OC3C12C
Rotational constants A, B, C (GHz): 2.21873, 1.80501, 1.54024
Dipole moment mu (Debye): 1.7474
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1010.3923
Zero-point vibrational energy (Hartree): 0.170509
Internal energy at 0 K (Hartree): -403.104038
Internal energy at 298.15 K (Hartree): -403.095653
Enthalpy at 298.15 K (Hartree): -403.094709
Free energy at 298.15 K (Hartree): -403.136508
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1898.334579219
Atomization energy at 298.15 K (kcal/mol): -1910.8483636971
Atomization enthalpy at 298.15 K (kcal/mol): -1922.11026772
Atomization free energy at 298.15 K (kcal/mol): -1762.461310467