Molecule SMILES: CC1N2C3C=CC2C13O
Rotational constants A, B, C (GHz): 2.96521, 1.66482, 1.40511
Dipole moment mu (Debye): 1.7579
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 983.73
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -401.871259
Internal energy at 298.15 K (Hartree): -401.863574
Enthalpy at 298.15 K (Hartree): -401.862629
Free energy at 298.15 K (Hartree): -401.902894
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1752.606281622
Atomization energy at 298.15 K (kcal/mol): -1763.7822169121
Atomization enthalpy at 298.15 K (kcal/mol): -1773.857501416
Atomization free energy at 298.15 K (kcal/mol): -1629.580004627