Molecule SMILES: Cn1cc(nn1)CO
Rotational constants A, B, C (GHz): 5.259, 1.36297, 1.09738
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1043.021
Zero-point vibrational energy (Hartree): 0.119256
Internal energy at 0 K (Hartree): -395.973293
Internal energy at 298.15 K (Hartree): -395.96524
Enthalpy at 298.15 K (Hartree): -395.964295
Free energy at 298.15 K (Hartree): -396.007053
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1423.273243188
Atomization energy at 298.15 K (kcal/mol): -1431.550714407
Atomization enthalpy at 298.15 K (kcal/mol): -1439.847638405
Atomization free energy at 298.15 K (kcal/mol): -1323.462289157