Molecule SMILES: C1NC11C2C3COC1C23
Rotational constants A, B, C (GHz): 3.21496, 1.68495, 1.48547
Dipole moment mu (Debye): 0.9912
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 938.5608
Zero-point vibrational energy (Hartree): 0.150149
Internal energy at 0 K (Hartree): -401.883295
Internal energy at 298.15 K (Hartree): -401.876587
Enthalpy at 298.15 K (Hartree): -401.875643
Free energy at 298.15 K (Hartree): -401.914202
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1760.158979946
Atomization energy at 298.15 K (kcal/mol): -1771.947991529
Atomization enthalpy at 298.15 K (kcal/mol): -1782.023903542
Atomization free energy at 298.15 K (kcal/mol): -1636.675876399