Molecule SMILES: CN1C2C1C1OC2C1O
Rotational constants A, B, C (GHz): 3.9631, 1.27073, 1.18682
Dipole moment mu (Debye): 2.4607
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1090.93
Zero-point vibrational energy (Hartree): 0.148311
Internal energy at 0 K (Hartree): -439.001975
Internal energy at 298.15 K (Hartree): -438.994698
Enthalpy at 298.15 K (Hartree): -438.993753
Free energy at 298.15 K (Hartree): -439.033257
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1697.9558953031
Atomization energy at 298.15 K (kcal/mol): -1709.3872267561
Atomization enthalpy at 298.15 K (kcal/mol): -1719.46251126
Atomization free energy at 298.15 K (kcal/mol): -1574.452083959