Molecule SMILES: CCC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.58847, 1.60717, 1.28875
Dipole moment mu (Debye): 3.104
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1070.5194
Zero-point vibrational energy (Hartree): 0.171413
Internal energy at 0 K (Hartree): -403.067583
Internal energy at 298.15 K (Hartree): -403.059563
Enthalpy at 298.15 K (Hartree): -403.058619
Free energy at 298.15 K (Hartree): -403.100007
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1875.4587386241
Atomization energy at 298.15 K (kcal/mol): -1888.2015638871
Atomization enthalpy at 298.15 K (kcal/mol): -1899.46346791
Atomization free energy at 298.15 K (kcal/mol): -1739.556604458