Molecule SMILES: CC12COC3CN1C23C
Rotational constants A, B, C (GHz): 2.23668, 1.94164, 1.53561
Dipole moment mu (Debye): 0.8696
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 993.5356
Zero-point vibrational energy (Hartree): 0.171248
Internal energy at 0 K (Hartree): -403.114482
Internal energy at 298.15 K (Hartree): -403.106299
Enthalpy at 298.15 K (Hartree): -403.105355
Free energy at 298.15 K (Hartree): -403.146579
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1904.8882832151
Atomization energy at 298.15 K (kcal/mol): -1917.528824511
Atomization enthalpy at 298.15 K (kcal/mol): -1928.790728534
Atomization free energy at 298.15 K (kcal/mol): -1768.780953606