Molecule SMILES: C1COCC2NC2C1
Rotational constants A, B, C (GHz): 3.15933, 2.11776, 1.42572
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 901.4877
Zero-point vibrational energy (Hartree): 0.168867
Internal energy at 0 K (Hartree): -365.039001
Internal energy at 298.15 K (Hartree): -365.032113
Enthalpy at 298.15 K (Hartree): -365.031169
Free energy at 298.15 K (Hartree): -365.069777
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1761.371327334
Atomization energy at 298.15 K (kcal/mol): -1773.935312532
Atomization enthalpy at 298.15 K (kcal/mol): -1784.604848059
Atomization free energy at 298.15 K (kcal/mol): -1633.562176741