Molecule SMILES: C1NC11C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.17691, 2.11372, 1.33251
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 962.1847
Zero-point vibrational energy (Hartree): 0.123654
Internal energy at 0 K (Hartree): -437.776597
Internal energy at 298.15 K (Hartree): -437.769298
Enthalpy at 298.15 K (Hartree): -437.768354
Free energy at 298.15 K (Hartree): -437.808285
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1556.871791815
Atomization energy at 298.15 K (kcal/mol): -1566.512212582
Atomization enthalpy at 298.15 K (kcal/mol): -1575.402132585
Atomization free energy at 298.15 K (kcal/mol): -1446.993710897