Molecule SMILES: CC(=NCC(=O)N)OC
Rotational constants A, B, C (GHz): 3.03746, 0.86941, 0.68456
Dipole moment mu (Debye): 4.0322
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1598.9532
Zero-point vibrational energy (Hartree): 0.156611
Internal energy at 0 K (Hartree): -456.387995
Internal energy at 298.15 K (Hartree): -456.377201
Enthalpy at 298.15 K (Hartree): -456.376257
Free energy at 298.15 K (Hartree): -456.425854
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1791.2401282251
Atomization energy at 298.15 K (kcal/mol): -1801.3524357601
Atomization enthalpy at 298.15 K (kcal/mol): -1812.0213437781
Atomization free energy at 298.15 K (kcal/mol): -1664.869855769