Molecule SMILES: CC1=CC23CC4C2C1N34
Rotational constants A, B, C (GHz): 4.71439, 1.47234, 1.31105
Dipole moment mu (Debye): 1.6229
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1004.1078
Zero-point vibrational energy (Hartree): 0.148494
Internal energy at 0 K (Hartree): -364.692784
Internal energy at 298.15 K (Hartree): -364.685978
Enthalpy at 298.15 K (Hartree): -364.685034
Free energy at 298.15 K (Hartree): -364.723569
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1777.2874656101
Atomization energy at 298.15 K (kcal/mol): -1789.0156088201
Atomization enthalpy at 298.15 K (kcal/mol): -1799.091520833
Atomization free energy at 298.15 K (kcal/mol): -1653.9838296371