Molecule SMILES: COC1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.34664, 1.60671, 1.23165
Dipole moment mu (Debye): 2.341
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1074.944
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -439.023877
Internal energy at 298.15 K (Hartree): -439.01518
Enthalpy at 298.15 K (Hartree): -439.014236
Free energy at 298.15 K (Hartree): -439.057718
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1711.6995974211
Atomization energy at 298.15 K (kcal/mol): -1722.2398660941
Atomization enthalpy at 298.15 K (kcal/mol): -1732.315778107
Atomization free energy at 298.15 K (kcal/mol): -1589.8015816081