Molecule SMILES: CC1C2C3COC1CN23
Rotational constants A, B, C (GHz): 2.44432, 1.9243, 1.7496
Dipole moment mu (Debye): 0.8278
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 928.5469
Zero-point vibrational energy (Hartree): 0.174346
Internal energy at 0 K (Hartree): -403.140025
Internal energy at 298.15 K (Hartree): -403.132848
Enthalpy at 298.15 K (Hartree): -403.131904
Free energy at 298.15 K (Hartree): -403.171239
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1920.916745602
Atomization energy at 298.15 K (kcal/mol): -1934.1885609521
Atomization enthalpy at 298.15 K (kcal/mol): -1945.450464975
Atomization free energy at 298.15 K (kcal/mol): -1784.2553255461