Molecule SMILES: C1C2CN3C4C=CC12C34
Rotational constants A, B, C (GHz): 2.78522, 2.24864, 1.67913
Dipole moment mu (Debye): 1.5888
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 858.4609
Zero-point vibrational energy (Hartree): 0.150678
Internal energy at 0 K (Hartree): -364.747952
Internal energy at 298.15 K (Hartree): -364.741666
Enthalpy at 298.15 K (Hartree): -364.740721
Free energy at 298.15 K (Hartree): -364.778101
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1811.905882122
Atomization energy at 298.15 K (kcal/mol): -1823.9603300121
Atomization enthalpy at 298.15 K (kcal/mol): -1834.035614516
Atomization free energy at 298.15 K (kcal/mol): -1688.203150425