Molecule SMILES: CC1=CC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 3.0118, 1.4047, 1.10221
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1169.7986
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -365.986361
Internal energy at 298.15 K (Hartree): -365.97829
Enthalpy at 298.15 K (Hartree): -365.977346
Free energy at 298.15 K (Hartree): -366.018606
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1961.167055389
Atomization energy at 298.15 K (kcal/mol): -1973.8785052021
Atomization enthalpy at 298.15 K (kcal/mol): -1985.140409225
Atomization free energy at 298.15 K (kcal/mol): -1825.408620784