Molecule SMILES: c1cnn2c1C=CC2=O
Rotational constants A, B, C (GHz): 3.43325, 1.85016, 1.20226
Dipole moment mu (Debye): 4.6753
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 928.0567
Zero-point vibrational energy (Hartree): 0.092503
Internal energy at 0 K (Hartree): -415.65509
Internal energy at 298.15 K (Hartree): -415.648939
Enthalpy at 298.15 K (Hartree): -415.647995
Free energy at 298.15 K (Hartree): -415.685709
Heat capacity at 298.15 K (cal/mol K): 23.879
Atomization energy at 0 K (kcal/mol): -1469.039357085
Atomization energy at 298.15 K (kcal/mol): -1476.7344999521
Atomization enthalpy at 298.15 K (kcal/mol): -1483.84543194
Atomization free energy at 298.15 K (kcal/mol): -1378.4948284571