Molecule SMILES: CCCOC1CC2NC12
Rotational constants A, B, C (GHz): 5.10929, 0.70313, 0.67512
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1767.025
Zero-point vibrational energy (Hartree): 0.193668
Internal energy at 0 K (Hartree): -404.293702
Internal energy at 298.15 K (Hartree): -404.284212
Enthalpy at 298.15 K (Hartree): -404.283268
Free energy at 298.15 K (Hartree): -404.329106
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2017.0078262811
Atomization energy at 298.15 K (kcal/mol): -2030.6053188021
Atomization enthalpy at 298.15 K (kcal/mol): -2043.053214835
Atomization free energy at 298.15 K (kcal/mol): -1869.6047071631