Molecule SMILES: C1COC1=NCC(=O)N
Rotational constants A, B, C (GHz): 4.35092, 0.91019, 0.85785
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1378.5928
Zero-point vibrational energy (Hartree): 0.135495
Internal energy at 0 K (Hartree): -455.167855
Internal energy at 298.15 K (Hartree): -455.158656
Enthalpy at 298.15 K (Hartree): -455.157712
Free energy at 298.15 K (Hartree): -455.203174
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1653.442916879
Atomization energy at 298.15 K (kcal/mol): -1662.778995781
Atomization enthalpy at 298.15 K (kcal/mol): -1672.261911789
Atomization free energy at 298.15 K (kcal/mol): -1538.849733335