Molecule SMILES: CC12C=CC3(C)CC1N23
Rotational constants A, B, C (GHz): 3.1903, 1.57852, 1.3975
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1031.8472
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -365.987762
Internal energy at 298.15 K (Hartree): -365.979816
Enthalpy at 298.15 K (Hartree): -365.978872
Free energy at 298.15 K (Hartree): -366.0194
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1962.046195498
Atomization energy at 298.15 K (kcal/mol): -1974.8360839361
Atomization enthalpy at 298.15 K (kcal/mol): -1986.097987959
Atomization free energy at 298.15 K (kcal/mol): -1825.9068629301