Molecule SMILES: CC1N2CC3OC3C12C
Rotational constants A, B, C (GHz): 2.13884, 1.8772, 1.50686
Dipole moment mu (Debye): 0.8653
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1016.0147
Zero-point vibrational energy (Hartree): 0.170764
Internal energy at 0 K (Hartree): -403.10923
Internal energy at 298.15 K (Hartree): -403.100916
Enthalpy at 298.15 K (Hartree): -403.099971
Free energy at 298.15 K (Hartree): -403.141542
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1901.592605947
Atomization energy at 298.15 K (kcal/mol): -1914.150943564
Atomization enthalpy at 298.15 K (kcal/mol): -1925.412220078
Atomization free energy at 298.15 K (kcal/mol): -1765.620190773