Molecule SMILES: CC12OC1C(O)C21CN1
Rotational constants A, B, C (GHz): 2.13688, 1.92535, 1.22987
Dipole moment mu (Debye): 2.82
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1046.5615
Zero-point vibrational energy (Hartree): 0.146438
Internal energy at 0 K (Hartree): -439.015094
Internal energy at 298.15 K (Hartree): -439.006638
Enthalpy at 298.15 K (Hartree): -439.005694
Free energy at 298.15 K (Hartree): -439.047841
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1706.188185874
Atomization energy at 298.15 K (kcal/mol): -1716.8796842161
Atomization enthalpy at 298.15 K (kcal/mol): -1726.955596229
Atomization free energy at 298.15 K (kcal/mol): -1583.603675215