Molecule SMILES: CC12CC=CC(O)C1N2
Rotational constants A, B, C (GHz): 2.68934, 1.52226, 1.11648
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1136.7655
Zero-point vibrational energy (Hartree): 0.171672
Internal energy at 0 K (Hartree): -403.13913
Internal energy at 298.15 K (Hartree): -403.130547
Enthalpy at 298.15 K (Hartree): -403.129603
Free energy at 298.15 K (Hartree): -403.171944
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1920.3551250471
Atomization energy at 298.15 K (kcal/mol): -1932.7446627431
Atomization enthalpy at 298.15 K (kcal/mol): -1944.006566766
Atomization free energy at 298.15 K (kcal/mol): -1784.6977193911