Molecule SMILES: OCC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.32655, 0.9715, 0.80777
Dipole moment mu (Debye): 3.747
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1376.1156
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -455.169153
Internal energy at 298.15 K (Hartree): -455.160446
Enthalpy at 298.15 K (Hartree): -455.159502
Free energy at 298.15 K (Hartree): -455.203224
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1654.257423561
Atomization energy at 298.15 K (kcal/mol): -1663.902236891
Atomization enthalpy at 298.15 K (kcal/mol): -1673.385152899
Atomization free energy at 298.15 K (kcal/mol): -1538.881108785