Molecule SMILES: COC=NCC(=O)N
Rotational constants A, B, C (GHz): 5.75728, 0.94595, 0.84736
Dipole moment mu (Debye): 2.0293
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1329.6145
Zero-point vibrational energy (Hartree): 0.12859
Internal energy at 0 K (Hartree): -417.079368
Internal energy at 298.15 K (Hartree): -417.06986
Enthalpy at 298.15 K (Hartree): -417.068916
Free energy at 298.15 K (Hartree): -417.115296
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1501.764578944
Atomization energy at 298.15 K (kcal/mol): -1510.017577312
Atomization enthalpy at 298.15 K (kcal/mol): -1518.908124824
Atomization free energy at 298.15 K (kcal/mol): -1396.680666786