Molecule SMILES: CC12CC(C)(O)C1(C)N2
Rotational constants A, B, C (GHz): 2.34916, 1.44442, 1.30296
Dipole moment mu (Debye): 0.7883
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1152.1381
Zero-point vibrational energy (Hartree): 0.191606
Internal energy at 0 K (Hartree): -404.32348
Internal energy at 298.15 K (Hartree): -404.31348
Enthalpy at 298.15 K (Hartree): -404.312536
Free energy at 298.15 K (Hartree): -404.357178
Heat capacity at 298.15 K (cal/mol K): 38.753
Atomization energy at 0 K (kcal/mol): -2035.6937892831
Atomization energy at 298.15 K (kcal/mol): -2048.9712522141
Atomization enthalpy at 298.15 K (kcal/mol): -2061.419148247
Atomization free energy at 298.15 K (kcal/mol): -1887.220139811