Molecule SMILES: CC12CC(C)(O1)C21CN1
Rotational constants A, B, C (GHz): 2.06814, 1.9008, 1.29418
Dipole moment mu (Debye): 1.4116
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1080.4062
Zero-point vibrational energy (Hartree): 0.168941
Internal energy at 0 K (Hartree): -403.063813
Internal energy at 298.15 K (Hartree): -403.054904
Enthalpy at 298.15 K (Hartree): -403.05396
Free energy at 298.15 K (Hartree): -403.096701
Heat capacity at 298.15 K (cal/mol K): 34.586
Atomization energy at 0 K (kcal/mol): -1873.093029694
Atomization energy at 298.15 K (kcal/mol): -1885.2779994561
Atomization enthalpy at 298.15 K (kcal/mol): -1896.539903479
Atomization free energy at 298.15 K (kcal/mol): -1737.4820597041