Molecule SMILES: CC12OCC1CC1NC21
Rotational constants A, B, C (GHz): 2.46646, 1.77756, 1.57751
Dipole moment mu (Debye): 2.6715
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 979.1488
Zero-point vibrational energy (Hartree): 0.172869
Internal energy at 0 K (Hartree): -403.119961
Internal energy at 298.15 K (Hartree): -403.112406
Enthalpy at 298.15 K (Hartree): -403.111462
Free energy at 298.15 K (Hartree): -403.151483
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1908.3264050261
Atomization energy at 298.15 K (kcal/mol): -1921.3610219741
Atomization enthalpy at 298.15 K (kcal/mol): -1932.622925997
Atomization free energy at 298.15 K (kcal/mol): -1771.858257742