Molecule SMILES: CC12CC3C(O)C1(C)N23
Rotational constants A, B, C (GHz): 2.37668, 1.76251, 1.34805
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1048.6957
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -403.105014
Internal energy at 298.15 K (Hartree): -403.096106
Enthalpy at 298.15 K (Hartree): -403.095162
Free energy at 298.15 K (Hartree): -403.137999
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1898.947028003
Atomization energy at 298.15 K (kcal/mol): -1911.1326252741
Atomization enthalpy at 298.15 K (kcal/mol): -1922.394529297
Atomization free energy at 298.15 K (kcal/mol): -1763.396926386