Molecule SMILES: CC12CC(=O)N1C=CC2
Rotational constants A, B, C (GHz): 2.51983, 1.75873, 1.30221
Dipole moment mu (Debye): 3.5165
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1018.2765
Zero-point vibrational energy (Hartree): 0.148193
Internal energy at 0 K (Hartree): -401.979074
Internal energy at 298.15 K (Hartree): -401.97131
Enthalpy at 298.15 K (Hartree): -401.970365
Free energy at 298.15 K (Hartree): -402.011214
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1820.2611644571
Atomization energy at 298.15 K (kcal/mol): -1831.3875265361
Atomization enthalpy at 298.15 K (kcal/mol): -1841.46281104
Atomization free energy at 298.15 K (kcal/mol): -1697.551779507