Molecule SMILES: O=COCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.33488, 0.87837, 0.84493
Dipole moment mu (Debye): 3.5334
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1383.6369
Zero-point vibrational energy (Hartree): 0.147894
Internal energy at 0 K (Hartree): -439.019273
Internal energy at 298.15 K (Hartree): -439.011108
Enthalpy at 298.15 K (Hartree): -439.010164
Free energy at 298.15 K (Hartree): -439.053549
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1708.8105459851
Atomization energy at 298.15 K (kcal/mol): -1719.684649446
Atomization enthalpy at 298.15 K (kcal/mol): -1729.760561459
Atomization free energy at 298.15 K (kcal/mol): -1587.185496587