Molecule SMILES: CC(=O)OC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.12799, 1.10818, 1.01508
Dipole moment mu (Debye): 2.4424
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1218.2721
Zero-point vibrational energy (Hartree): 0.147107
Internal energy at 0 K (Hartree): -439.045231
Internal energy at 298.15 K (Hartree): -439.036859
Enthalpy at 298.15 K (Hartree): -439.035915
Free energy at 298.15 K (Hartree): -439.079232
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1725.0994246071
Atomization energy at 298.15 K (kcal/mol): -1735.843633705
Atomization enthalpy at 298.15 K (kcal/mol): -1745.919545718
Atomization free energy at 298.15 K (kcal/mol): -1603.301810234