Molecule SMILES: CN=C1N2CC3C2C13O
Rotational constants A, B, C (GHz): 2.78031, 1.61857, 1.17973
Dipole moment mu (Debye): 1.2996
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1061.5477
Zero-point vibrational energy (Hartree): 0.135553
Internal energy at 0 K (Hartree): -417.921483
Internal energy at 298.15 K (Hartree): -417.913503
Enthalpy at 298.15 K (Hartree): -417.912559
Free energy at 298.15 K (Hartree): -417.953832
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1635.518122294
Atomization energy at 298.15 K (kcal/mol): -1645.619762176
Atomization enthalpy at 298.15 K (kcal/mol): -1655.102678184
Atomization free energy at 298.15 K (kcal/mol): -1519.317260692