Molecule SMILES: CC1COC11CC2NC12
Rotational constants A, B, C (GHz): 2.88249, 1.43997, 1.24078
Dipole moment mu (Debye): 0.8763
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1099.0794
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -403.084734
Internal energy at 298.15 K (Hartree): -403.076503
Enthalpy at 298.15 K (Hartree): -403.075559
Free energy at 298.15 K (Hartree): -403.117783
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1886.2211454831
Atomization energy at 298.15 K (kcal/mol): -1898.831566347
Atomization enthalpy at 298.15 K (kcal/mol): -1910.09347037
Atomization free energy at 298.15 K (kcal/mol): -1750.711204442