Molecule SMILES: C1COC(=NCC=O)N1
Rotational constants A, B, C (GHz): 5.93564, 0.72994, 0.66909
Dipole moment mu (Debye): 6.2663
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1620.1173
Zero-point vibrational energy (Hartree): 0.135848
Internal energy at 0 K (Hartree): -455.165306
Internal energy at 298.15 K (Hartree): -455.156443
Enthalpy at 298.15 K (Hartree): -455.155498
Free energy at 298.15 K (Hartree): -455.201056
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1651.843396438
Atomization energy at 298.15 K (kcal/mol): -1661.3903183641
Atomization enthalpy at 298.15 K (kcal/mol): -1670.872606863
Atomization free energy at 298.15 K (kcal/mol): -1537.520669273