Molecule SMILES: CC1C2N1C1COC21C
Rotational constants A, B, C (GHz): 3.06825, 1.41273, 1.22878
Dipole moment mu (Debye): 0.4898
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1117.5455
Zero-point vibrational energy (Hartree): 0.170257
Internal energy at 0 K (Hartree): -403.080021
Internal energy at 298.15 K (Hartree): -403.071732
Enthalpy at 298.15 K (Hartree): -403.070788
Free energy at 298.15 K (Hartree): -403.112283
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1883.263695566
Atomization energy at 298.15 K (kcal/mol): -1895.8377209081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.099624931
Atomization free energy at 298.15 K (kcal/mol): -1747.259904942