Molecule SMILES: CC12C3C4C5C(C15)N2C34
Rotational constants A, B, C (GHz): 3.01406, 2.27873, 1.84748
Dipole moment mu (Debye): 1.4508
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 824.4925
Zero-point vibrational energy (Hartree): 0.14992
Internal energy at 0 K (Hartree): -364.743557
Internal energy at 298.15 K (Hartree): -364.737444
Enthalpy at 298.15 K (Hartree): -364.7365
Free energy at 298.15 K (Hartree): -364.773512
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1809.1479800671
Atomization energy at 298.15 K (kcal/mol): -1821.3109870141
Atomization enthalpy at 298.15 K (kcal/mol): -1831.386899027
Atomization free energy at 298.15 K (kcal/mol): -1685.3235116241