Molecule SMILES: OC1=CN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 4.99623, 1.31523, 1.18917
Dipole moment mu (Debye): 2.7355
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1013.4319
Zero-point vibrational energy (Hartree): 0.114944
Internal energy at 0 K (Hartree): -416.77599
Internal energy at 298.15 K (Hartree): -416.769422
Enthalpy at 298.15 K (Hartree): -416.768477
Free energy at 298.15 K (Hartree): -416.80676
Heat capacity at 298.15 K (cal/mol K): 26.51
Atomization energy at 0 K (kcal/mol): -1544.562575271
Atomization energy at 298.15 K (kcal/mol): -1553.7731523731
Atomization enthalpy at 298.15 K (kcal/mol): -1562.069448862
Atomization free energy at 298.15 K (kcal/mol): -1440.74183873