Molecule SMILES: CC12C3N1CC2CC3=O
Rotational constants A, B, C (GHz): 2.86046, 1.55525, 1.41797
Dipole moment mu (Debye): 3.5478
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1000.7711
Zero-point vibrational energy (Hartree): 0.148573
Internal energy at 0 K (Hartree): -401.938189
Internal energy at 298.15 K (Hartree): -401.930734
Enthalpy at 298.15 K (Hartree): -401.92979
Free energy at 298.15 K (Hartree): -401.969885
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1794.6054589921
Atomization energy at 298.15 K (kcal/mol): -1805.925721352
Atomization enthalpy at 298.15 K (kcal/mol): -1816.001633365
Atomization free energy at 298.15 K (kcal/mol): -1671.617460046