Molecule SMILES: CC12CC(O)C=CC1N2
Rotational constants A, B, C (GHz): 2.62414, 1.55337, 1.29163
Dipole moment mu (Debye): 2.5218
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1073.7373
Zero-point vibrational energy (Hartree): 0.17255
Internal energy at 0 K (Hartree): -403.141676
Internal energy at 298.15 K (Hartree): -403.133396
Enthalpy at 298.15 K (Hartree): -403.132452
Free energy at 298.15 K (Hartree): -403.173843
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1921.9527629611
Atomization energy at 298.15 K (kcal/mol): -1934.532435884
Atomization enthalpy at 298.15 K (kcal/mol): -1945.794339907
Atomization free energy at 298.15 K (kcal/mol): -1785.889358982