Molecule SMILES: COC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.59828, 1.33057, 1.22263
Dipole moment mu (Debye): 2.2497
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1075.7482
Zero-point vibrational energy (Hartree): 0.148425
Internal energy at 0 K (Hartree): -438.989804
Internal energy at 298.15 K (Hartree): -438.982391
Enthalpy at 298.15 K (Hartree): -438.981446
Free energy at 298.15 K (Hartree): -439.021788
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1690.3184832641
Atomization energy at 298.15 K (kcal/mol): -1701.6644734931
Atomization enthalpy at 298.15 K (kcal/mol): -1711.739757997
Atomization free energy at 298.15 K (kcal/mol): -1567.2551832381