Molecule SMILES: CC(=O)c1cnn(n1)C
Rotational constants A, B, C (GHz): 4.04371, 1.10657, 0.87837
Dipole moment mu (Debye): 3.6003
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1280.1177
Zero-point vibrational energy (Hartree): 0.124264
Internal energy at 0 K (Hartree): -434.099828
Internal energy at 298.15 K (Hartree): -434.090984
Enthalpy at 298.15 K (Hartree): -434.09004
Free energy at 298.15 K (Hartree): -434.135023
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1598.827043555
Atomization energy at 298.15 K (kcal/mol): -1607.497335408
Atomization enthalpy at 298.15 K (kcal/mol): -1616.387255411
Atomization free energy at 298.15 K (kcal/mol): -1490.789446534