Molecule SMILES: CC12CC3N1CC2C3=O
Rotational constants A, B, C (GHz): 3.1044, 1.66664, 1.49924
Dipole moment mu (Debye): 2.477
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 948.21
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -401.91651
Internal energy at 298.15 K (Hartree): -401.909375
Enthalpy at 298.15 K (Hartree): -401.908431
Free energy at 298.15 K (Hartree): -401.947669
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1781.0016913811
Atomization energy at 298.15 K (kcal/mol): -1792.5227566211
Atomization enthalpy at 298.15 K (kcal/mol): -1802.598668634
Atomization free energy at 298.15 K (kcal/mol): -1657.6767201021