Molecule SMILES: O=C1CN=C2OC3C2C13
Rotational constants A, B, C (GHz): 3.24837, 1.81897, 1.43236
Dipole moment mu (Debye): 4.0852
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 872.7772
Zero-point vibrational energy (Hartree): 0.101257
Internal energy at 0 K (Hartree): -436.610329
Internal energy at 298.15 K (Hartree): -436.603984
Enthalpy at 298.15 K (Hartree): -436.60304
Free energy at 298.15 K (Hartree): -436.641011
Heat capacity at 298.15 K (cal/mol K): 25.502
Atomization energy at 0 K (kcal/mol): -1452.879745317
Atomization energy at 298.15 K (kcal/mol): -1461.3417041821
Atomization enthalpy at 298.15 K (kcal/mol): -1469.0456321751
Atomization free energy at 298.15 K (kcal/mol): -1355.741352117