Molecule SMILES: CCc1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 2.11246, 1.47361, 0.92912
Dipole moment mu (Debye): 5.2218
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1245.3502
Zero-point vibrational energy (Hartree): 0.137078
Internal energy at 0 K (Hartree): -418.051793
Internal energy at 298.15 K (Hartree): -418.043193
Enthalpy at 298.15 K (Hartree): -418.042249
Free energy at 298.15 K (Hartree): -418.086135
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1717.288820084
Atomization energy at 298.15 K (kcal/mol): -1727.001404386
Atomization enthalpy at 298.15 K (kcal/mol): -1736.4843203941
Atomization free energy at 298.15 K (kcal/mol): -1602.3385839191