Molecule SMILES: CC12CC3(O)C(N1)C23O
Rotational constants A, B, C (GHz): 2.52077, 1.59721, 1.39424
Dipole moment mu (Debye): 1.7801
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1017.1587
Zero-point vibrational energy (Hartree): 0.146433
Internal energy at 0 K (Hartree): -439.00763
Internal energy at 298.15 K (Hartree): -438.99914
Enthalpy at 298.15 K (Hartree): -438.998196
Free energy at 298.15 K (Hartree): -439.039951
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1701.5044586981
Atomization energy at 298.15 K (kcal/mol): -1712.174621734
Atomization enthalpy at 298.15 K (kcal/mol): -1722.2505337471
Atomization free energy at 298.15 K (kcal/mol): -1578.652629205