Molecule SMILES: CCC(=N)OC(=O)CN
Rotational constants A, B, C (GHz): 3.24011, 0.87303, 0.72435
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1587.3072
Zero-point vibrational energy (Hartree): 0.157541
Internal energy at 0 K (Hartree): -456.382314
Internal energy at 298.15 K (Hartree): -456.371761
Enthalpy at 298.15 K (Hartree): -456.370817
Free energy at 298.15 K (Hartree): -456.419653
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1787.6752495961
Atomization energy at 298.15 K (kcal/mol): -1797.9387868
Atomization enthalpy at 298.15 K (kcal/mol): -1808.607694818
Atomization free energy at 298.15 K (kcal/mol): -1660.97867246