Molecule SMILES: CC12NC1COC1CC21
Rotational constants A, B, C (GHz): 2.54479, 1.81842, 1.32028
Dipole moment mu (Debye): 2.7553
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1029.7622
Zero-point vibrational energy (Hartree): 0.172645
Internal energy at 0 K (Hartree): -403.112843
Internal energy at 298.15 K (Hartree): -403.105164
Enthalpy at 298.15 K (Hartree): -403.10422
Free energy at 298.15 K (Hartree): -403.144425
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1903.859795964
Atomization energy at 298.15 K (kcal/mol): -1916.816601796
Atomization enthalpy at 298.15 K (kcal/mol): -1928.078505819
Atomization free energy at 298.15 K (kcal/mol): -1767.42929922