Molecule SMILES: CC1CC2OC3CN1C23
Rotational constants A, B, C (GHz): 3.01156, 1.72652, 1.42071
Dipole moment mu (Debye): 0.8469
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 985.542
Zero-point vibrational energy (Hartree): 0.173374
Internal energy at 0 K (Hartree): -403.112441
Internal energy at 298.15 K (Hartree): -403.105268
Enthalpy at 298.15 K (Hartree): -403.104324
Free energy at 298.15 K (Hartree): -403.143851
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1903.6075373461
Atomization energy at 298.15 K (kcal/mol): -1916.8818627321
Atomization enthalpy at 298.15 K (kcal/mol): -1928.143766755
Atomization free energy at 298.15 K (kcal/mol): -1767.069109054