Molecule SMILES: CC12NC1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.80627, 1.41982, 1.22266
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1103.9722
Zero-point vibrational energy (Hartree): 0.159191
Internal energy at 0 K (Hartree): -419.132136
Internal energy at 298.15 K (Hartree): -419.123532
Enthalpy at 298.15 K (Hartree): -419.122588
Free energy at 298.15 K (Hartree): -419.165103
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1767.362155757
Atomization energy at 298.15 K (kcal/mol): -1778.8493355111
Atomization enthalpy at 298.15 K (kcal/mol): -1789.518243529
Atomization free energy at 298.15 K (kcal/mol): -1638.178132945