Molecule SMILES: COC1C2C3CCN2C13
Rotational constants A, B, C (GHz): 4.78091, 1.12917, 1.07032
Dipole moment mu (Debye): 1.1574
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1202.8511
Zero-point vibrational energy (Hartree): 0.17253
Internal energy at 0 K (Hartree): -403.07734
Internal energy at 298.15 K (Hartree): -403.069667
Enthalpy at 298.15 K (Hartree): -403.068722
Free energy at 298.15 K (Hartree): -403.109635
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1881.5813439371
Atomization energy at 298.15 K (kcal/mol): -1894.5419148231
Atomization enthalpy at 298.15 K (kcal/mol): -1905.803191337
Atomization free energy at 298.15 K (kcal/mol): -1745.5982611101