Molecule SMILES: C1NC1C12COC1CO2
Rotational constants A, B, C (GHz): 3.23843, 1.37271, 1.17304
Dipole moment mu (Debye): 2.5248
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1087.466
Zero-point vibrational energy (Hartree): 0.14845
Internal energy at 0 K (Hartree): -439.004254
Internal energy at 298.15 K (Hartree): -438.996562
Enthalpy at 298.15 K (Hartree): -438.995618
Free energy at 298.15 K (Hartree): -439.036848
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1699.385988314
Atomization energy at 298.15 K (kcal/mol): -1710.556903532
Atomization enthalpy at 298.15 K (kcal/mol): -1720.632815545
Atomization free energy at 298.15 K (kcal/mol): -1576.705468778