Molecule SMILES: CNC1=NCC(OC)O1
Rotational constants A, B, C (GHz): 3.62662, 1.01242, 0.86961
Dipole moment mu (Debye): 2.3237
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1388.7252
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -456.361915
Internal energy at 298.15 K (Hartree): -456.352428
Enthalpy at 298.15 K (Hartree): -456.351484
Free energy at 298.15 K (Hartree): -456.396815
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1774.874693505
Atomization energy at 298.15 K (kcal/mol): -1785.807155303
Atomization enthalpy at 298.15 K (kcal/mol): -1796.476063321
Atomization free energy at 298.15 K (kcal/mol): -1646.647621918