Molecule SMILES: CC1OCC2C3CN2C13
Rotational constants A, B, C (GHz): 3.02813, 1.69406, 1.38342
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1002.1522
Zero-point vibrational energy (Hartree): 0.173502
Internal energy at 0 K (Hartree): -403.080003
Internal energy at 298.15 K (Hartree): -403.072766
Enthalpy at 298.15 K (Hartree): -403.071822
Free energy at 298.15 K (Hartree): -403.111388
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1883.252400404
Atomization energy at 298.15 K (kcal/mol): -1896.486565214
Atomization enthalpy at 298.15 K (kcal/mol): -1907.748469237
Atomization free energy at 298.15 K (kcal/mol): -1746.698284387