Molecule SMILES: Cc1cc(=O)cncn1
Rotational constants A, B, C (GHz): 2.53256, 1.64068, 1.04888
Dipole moment mu (Debye): 2.3478
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1097.757
Zero-point vibrational energy (Hartree): 0.112809
Internal energy at 0 K (Hartree): -416.835612
Internal energy at 298.15 K (Hartree): -416.827777
Enthalpy at 298.15 K (Hartree): -416.826833
Free energy at 298.15 K (Hartree): -416.868193
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1581.9759168691
Atomization energy at 298.15 K (kcal/mol): -1590.3914400681
Atomization enthalpy at 298.15 K (kcal/mol): -1598.6883640661
Atomization free energy at 298.15 K (kcal/mol): -1479.2915991271