Molecule SMILES: OCC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.33349, 1.38851, 1.21955
Dipole moment mu (Debye): 2.0838
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1079.4421
Zero-point vibrational energy (Hartree): 0.173095
Internal energy at 0 K (Hartree): -403.087132
Internal energy at 298.15 K (Hartree): -403.079509
Enthalpy at 298.15 K (Hartree): -403.078565
Free energy at 298.15 K (Hartree): -403.119037
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1887.7259120651
Atomization energy at 298.15 K (kcal/mol): -1900.7178584011
Atomization enthalpy at 298.15 K (kcal/mol): -1911.979762424
Atomization free energy at 298.15 K (kcal/mol): -1751.498100728