Molecule SMILES: COCC12NC1CC2O
Rotational constants A, B, C (GHz): 2.71887, 1.31813, 1.05595
Dipole moment mu (Debye): 2.0868
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1198.3192
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -440.224075
Internal energy at 298.15 K (Hartree): -440.21511
Enthalpy at 298.15 K (Hartree): -440.214166
Free energy at 298.15 K (Hartree): -440.25804
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1836.9830242891
Atomization energy at 298.15 K (kcal/mol): -1849.1322260381
Atomization enthalpy at 298.15 K (kcal/mol): -1860.394130061
Atomization free energy at 298.15 K (kcal/mol): -1701.79185782