Molecule SMILES: CC12OCC1NC21CC1
Rotational constants A, B, C (GHz): 2.59706, 1.63027, 1.38228
Dipole moment mu (Debye): 2.267
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1042.0062
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -403.088182
Internal energy at 298.15 K (Hartree): -403.079849
Enthalpy at 298.15 K (Hartree): -403.078905
Free energy at 298.15 K (Hartree): -403.120858
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1888.3847965151
Atomization energy at 298.15 K (kcal/mol): -1900.931211461
Atomization enthalpy at 298.15 K (kcal/mol): -1912.193115484
Atomization free energy at 298.15 K (kcal/mol): -1752.640794617