Molecule SMILES: CCCN=COC(=O)N
Rotational constants A, B, C (GHz): 4.83497, 0.6128, 0.54942
Dipole moment mu (Debye): 1.3322
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1996.7772
Zero-point vibrational energy (Hartree): 0.157282
Internal energy at 0 K (Hartree): -456.393312
Internal energy at 298.15 K (Hartree): -456.382761
Enthalpy at 298.15 K (Hartree): -456.381817
Free energy at 298.15 K (Hartree): -456.430006
Heat capacity at 298.15 K (cal/mol K): 36.394
Atomization energy at 0 K (kcal/mol): -1794.576593578
Atomization energy at 298.15 K (kcal/mol): -1804.8413858
Atomization enthalpy at 298.15 K (kcal/mol): -1815.510293818
Atomization free energy at 298.15 K (kcal/mol): -1667.475273137