Molecule SMILES: C1CC23C=CC4C(C12)N34
Rotational constants A, B, C (GHz): 3.5206, 1.92861, 1.56262
Dipole moment mu (Debye): 1.6184
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 884.6437
Zero-point vibrational energy (Hartree): 0.150453
Internal energy at 0 K (Hartree): -364.752185
Internal energy at 298.15 K (Hartree): -364.74594
Enthalpy at 298.15 K (Hartree): -364.744996
Free energy at 298.15 K (Hartree): -364.782305
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1814.5621277191
Atomization energy at 298.15 K (kcal/mol): -1826.6423034781
Atomization enthalpy at 298.15 K (kcal/mol): -1836.718215491
Atomization free energy at 298.15 K (kcal/mol): -1690.8411982611