Molecule SMILES: CC12C3CC(N13)C21CO1
Rotational constants A, B, C (GHz): 2.58647, 1.94404, 1.3921
Dipole moment mu (Debye): 2.8781
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 969.495
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -401.867938
Internal energy at 298.15 K (Hartree): -401.86041
Enthalpy at 298.15 K (Hartree): -401.859466
Free energy at 298.15 K (Hartree): -401.899571
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1750.522324233
Atomization energy at 298.15 K (kcal/mol): -1761.7967784361
Atomization enthalpy at 298.15 K (kcal/mol): -1771.872690449
Atomization free energy at 298.15 K (kcal/mol): -1627.49479222