Molecule SMILES: CC12C=C3CC4C1N2C34
Rotational constants A, B, C (GHz): 3.77404, 1.79504, 1.56821
Dipole moment mu (Debye): 1.9091
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 900.4995
Zero-point vibrational energy (Hartree): 0.148857
Internal energy at 0 K (Hartree): -364.702998
Internal energy at 298.15 K (Hartree): -364.6964
Enthalpy at 298.15 K (Hartree): -364.695455
Free energy at 298.15 K (Hartree): -364.733406
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1783.696842536
Atomization energy at 298.15 K (kcal/mol): -1795.5555076181
Atomization enthalpy at 298.15 K (kcal/mol): -1805.630792122
Atomization free energy at 298.15 K (kcal/mol): -1660.1566356701