Molecule SMILES: CC12C3C4C=C1CN2C34
Rotational constants A, B, C (GHz): 2.77417, 2.20384, 1.85314
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 844.6634
Zero-point vibrational energy (Hartree): 0.148469
Internal energy at 0 K (Hartree): -364.702826
Internal energy at 298.15 K (Hartree): -364.69603
Enthalpy at 298.15 K (Hartree): -364.695085
Free energy at 298.15 K (Hartree): -364.733283
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1783.5889109881
Atomization energy at 298.15 K (kcal/mol): -1795.3233292881
Atomization enthalpy at 298.15 K (kcal/mol): -1805.398613792
Atomization free energy at 298.15 K (kcal/mol): -1660.079452063