Molecule SMILES: CC12C3C1C1C3C3C2N13
Rotational constants A, B, C (GHz): 3.36494, 2.01843, 1.73766
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 851.3308
Zero-point vibrational energy (Hartree): 0.150057
Internal energy at 0 K (Hartree): -364.742538
Internal energy at 298.15 K (Hartree): -364.736353
Enthalpy at 298.15 K (Hartree): -364.735409
Free energy at 298.15 K (Hartree): -364.772638
Heat capacity at 298.15 K (cal/mol K): 26.719
Atomization energy at 0 K (kcal/mol): -1808.5085483961
Atomization energy at 298.15 K (kcal/mol): -1820.6263746951
Atomization enthalpy at 298.15 K (kcal/mol): -1830.702286708
Atomization free energy at 298.15 K (kcal/mol): -1684.775068758