Molecule SMILES: C1NC1C1COCO1
Rotational constants A, B, C (GHz): 4.45108, 1.58274, 1.45337
Dipole moment mu (Debye): 2.5848
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 903.9672
Zero-point vibrational energy (Hartree): 0.144277
Internal energy at 0 K (Hartree): -400.961812
Internal energy at 298.15 K (Hartree): -400.954616
Enthalpy at 298.15 K (Hartree): -400.953672
Free energy at 298.15 K (Hartree): -400.993965
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1576.601302284
Atomization energy at 298.15 K (kcal/mol): -1587.194281713
Atomization enthalpy at 298.15 K (kcal/mol): -1596.67782523
Atomization free energy at 298.15 K (kcal/mol): -1462.771169684