Molecule SMILES: COC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.72367, 1.58678, 1.29689
Dipole moment mu (Debye): 1.4593
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1063.4283
Zero-point vibrational energy (Hartree): 0.171187
Internal energy at 0 K (Hartree): -403.06536
Internal energy at 298.15 K (Hartree): -403.057285
Enthalpy at 298.15 K (Hartree): -403.056341
Free energy at 298.15 K (Hartree): -403.097664
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1874.0637861171
Atomization energy at 298.15 K (kcal/mol): -1886.7720983851
Atomization enthalpy at 298.15 K (kcal/mol): -1898.034002408
Atomization free energy at 298.15 K (kcal/mol): -1738.0863508711