Molecule SMILES: O=COC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.87316, 1.26278, 1.23654
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 981.44
Zero-point vibrational energy (Hartree): 0.119163
Internal energy at 0 K (Hartree): -399.737868
Internal energy at 298.15 K (Hartree): -399.730985
Enthalpy at 298.15 K (Hartree): -399.730041
Free energy at 298.15 K (Hartree): -399.769956
Heat capacity at 298.15 K (cal/mol K): 25.145
Atomization energy at 0 K (kcal/mol): -1436.4170467021
Atomization energy at 298.15 K (kcal/mol): -1445.42933096
Atomization enthalpy at 298.15 K (kcal/mol): -1453.726882467
Atomization free energy at 298.15 K (kcal/mol): -1335.917087789