Molecule SMILES: CCC12COC3C1NC23
Rotational constants A, B, C (GHz): 2.7351, 1.64064, 1.23874
Dipole moment mu (Debye): 0.2564
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1069.2317
Zero-point vibrational energy (Hartree): 0.172624
Internal energy at 0 K (Hartree): -403.084729
Internal energy at 298.15 K (Hartree): -403.077078
Enthalpy at 298.15 K (Hartree): -403.076134
Free energy at 298.15 K (Hartree): -403.11682
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1886.218007938
Atomization energy at 298.15 K (kcal/mol): -1899.192384022
Atomization enthalpy at 298.15 K (kcal/mol): -1910.454288045
Atomization free energy at 298.15 K (kcal/mol): -1750.106913275