Molecule SMILES: O1CC1C12OC3C1NC23
Rotational constants A, B, C (GHz): 3.89695, 1.36133, 1.22845
Dipole moment mu (Debye): 2.4255
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1022.8524
Zero-point vibrational energy (Hartree): 0.123977
Internal energy at 0 K (Hartree): -437.733517
Internal energy at 298.15 K (Hartree): -437.726532
Enthalpy at 298.15 K (Hartree): -437.725588
Free energy at 298.15 K (Hartree): -437.765414
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1529.8387040951
Atomization energy at 298.15 K (kcal/mol): -1539.676162688
Atomization enthalpy at 298.15 K (kcal/mol): -1548.566082691
Atomization free energy at 298.15 K (kcal/mol): -1420.091772558