Molecule SMILES: CC1(C)C2C3C=CC2N13
Rotational constants A, B, C (GHz): 3.84083, 1.50453, 1.25429
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1052.0511
Zero-point vibrational energy (Hartree): 0.171258
Internal energy at 0 K (Hartree): -365.931241
Internal energy at 298.15 K (Hartree): -365.923397
Enthalpy at 298.15 K (Hartree): -365.922453
Free energy at 298.15 K (Hartree): -365.963118
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1926.5787593091
Atomization energy at 298.15 K (kcal/mol): -1939.4326536651
Atomization enthalpy at 298.15 K (kcal/mol): -1950.694557688
Atomization free energy at 298.15 K (kcal/mol): -1790.5894013921