Molecule SMILES: CC12CC3N1C1C2C31O
Rotational constants A, B, C (GHz): 3.51093, 1.59139, 1.45571
Dipole moment mu (Debye): 0.7883
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 958.1098
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -401.859237
Internal energy at 298.15 K (Hartree): -401.851991
Enthalpy at 298.15 K (Hartree): -401.851047
Free energy at 298.15 K (Hartree): -401.890272
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1745.062368424
Atomization energy at 298.15 K (kcal/mol): -1756.5137801651
Atomization enthalpy at 298.15 K (kcal/mol): -1766.589692178
Atomization free energy at 298.15 K (kcal/mol): -1621.659586029