Molecule SMILES: CC12CC(=O)C=CC1N2
Rotational constants A, B, C (GHz): 2.85442, 1.48854, 1.12858
Dipole moment mu (Debye): 2.6432
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1099.4291
Zero-point vibrational energy (Hartree): 0.1486
Internal energy at 0 K (Hartree): -401.965421
Internal energy at 298.15 K (Hartree): -401.957498
Enthalpy at 298.15 K (Hartree): -401.956554
Free energy at 298.15 K (Hartree): -401.997722
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1811.6937840801
Atomization energy at 298.15 K (kcal/mol): -1822.720372228
Atomization enthalpy at 298.15 K (kcal/mol): -1832.796284241
Atomization free energy at 298.15 K (kcal/mol): -1689.085428079