Molecule SMILES: N=C1OC2=C(OCC2)O1
Rotational constants A, B, C (GHz): 4.72902, 1.32809, 1.05296
Dipole moment mu (Debye): 3.9608
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1062.9345
Zero-point vibrational energy (Hartree): 0.102408
Internal energy at 0 K (Hartree): -473.813863
Internal energy at 298.15 K (Hartree): -473.806877
Enthalpy at 298.15 K (Hartree): -473.805933
Free energy at 298.15 K (Hartree): -473.845642
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1443.9233093601
Atomization energy at 298.15 K (kcal/mol): -1451.982407447
Atomization enthalpy at 298.15 K (kcal/mol): -1459.68633544
Atomization free energy at 298.15 K (kcal/mol): -1347.217269861