Molecule SMILES: N=C1NC2=C(COC2)O1
Rotational constants A, B, C (GHz): 4.84117, 1.24765, 1.00556
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1108.7617
Zero-point vibrational energy (Hartree): 0.114581
Internal energy at 0 K (Hartree): -453.945779
Internal energy at 298.15 K (Hartree): -453.938409
Enthalpy at 298.15 K (Hartree): -453.937465
Free energy at 298.15 K (Hartree): -453.977832
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1514.430848109
Atomization energy at 298.15 K (kcal/mol): -1523.137535484
Atomization enthalpy at 298.15 K (kcal/mol): -1531.434459482
Atomization free energy at 298.15 K (kcal/mol): -1411.159181943