Molecule SMILES: Cn1cc(cn1)OC=O
Rotational constants A, B, C (GHz): 6.35368, 0.82673, 0.75803
Dipole moment mu (Debye): 4.4008
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1435.8058
Zero-point vibrational energy (Hartree): 0.112603
Internal energy at 0 K (Hartree): -453.976108
Internal energy at 298.15 K (Hartree): -453.967672
Enthalpy at 298.15 K (Hartree): -453.966728
Free energy at 298.15 K (Hartree): -454.010715
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1533.4625685701
Atomization energy at 298.15 K (kcal/mol): -1541.500331351
Atomization enthalpy at 298.15 K (kcal/mol): -1549.797255349
Atomization free energy at 298.15 K (kcal/mol): -1431.79356039