Molecule SMILES: O=CC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.14833, 1.59001, 1.33997
Dipole moment mu (Debye): 3.2024
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 960.6294
Zero-point vibrational energy (Hartree): 0.124466
Internal energy at 0 K (Hartree): -437.815195
Internal energy at 298.15 K (Hartree): -437.808143
Enthalpy at 298.15 K (Hartree): -437.807199
Free energy at 298.15 K (Hartree): -437.847207
Heat capacity at 298.15 K (cal/mol K): 27.463
Atomization energy at 0 K (kcal/mol): -1581.0923841971
Atomization energy at 298.15 K (kcal/mol): -1590.887799687
Atomization enthalpy at 298.15 K (kcal/mol): -1599.7777196901
Atomization free energy at 298.15 K (kcal/mol): -1471.4176161951