Molecule SMILES: C1C2COCC3NC3C12
Rotational constants A, B, C (GHz): 2.38186, 1.94484, 1.34819
Dipole moment mu (Debye): 2.4951
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1005.5043
Zero-point vibrational energy (Hartree): 0.174428
Internal energy at 0 K (Hartree): -403.098796
Internal energy at 298.15 K (Hartree): -403.091393
Enthalpy at 298.15 K (Hartree): -403.090448
Free energy at 298.15 K (Hartree): -403.130342
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1895.0451770411
Atomization energy at 298.15 K (kcal/mol): -1908.175175357
Atomization enthalpy at 298.15 K (kcal/mol): -1919.436451871
Atomization free energy at 298.15 K (kcal/mol): -1758.592089973