Molecule SMILES: OCC(NC=O)C1CN1
Rotational constants A, B, C (GHz): 1.81026, 1.50327, 0.92756
Dipole moment mu (Debye): 5.1666
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1278.2073
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -456.333285
Internal energy at 298.15 K (Hartree): -456.323746
Enthalpy at 298.15 K (Hartree): -456.322802
Free energy at 298.15 K (Hartree): -456.368063
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1756.909110835
Atomization energy at 298.15 K (kcal/mol): -1767.808942165
Atomization enthalpy at 298.15 K (kcal/mol): -1778.477850183
Atomization free energy at 298.15 K (kcal/mol): -1628.60548315