Molecule SMILES: CC1(C)C2C3C=CC1N23
Rotational constants A, B, C (GHz): 2.93403, 1.74314, 1.51406
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 973.8361
Zero-point vibrational energy (Hartree): 0.171886
Internal energy at 0 K (Hartree): -365.97659
Internal energy at 298.15 K (Hartree): -365.968936
Enthalpy at 298.15 K (Hartree): -365.967992
Free energy at 298.15 K (Hartree): -366.007952
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1955.03566495
Atomization energy at 298.15 K (kcal/mol): -1968.0087860161
Atomization enthalpy at 298.15 K (kcal/mol): -1979.270690039
Atomization free energy at 298.15 K (kcal/mol): -1818.7231398981