Molecule SMILES: CCc1c(nn[nH]1)C=O
Rotational constants A, B, C (GHz): 2.27648, 1.4076, 0.92814
Dipole moment mu (Debye): 7.3427
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1233.3648
Zero-point vibrational energy (Hartree): 0.124563
Internal energy at 0 K (Hartree): -434.082029
Internal energy at 298.15 K (Hartree): -434.073545
Enthalpy at 298.15 K (Hartree): -434.072601
Free energy at 298.15 K (Hartree): -434.116326
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1587.658010864
Atomization energy at 298.15 K (kcal/mol): -1596.5542059571
Atomization enthalpy at 298.15 K (kcal/mol): -1605.4441259601
Atomization free energy at 298.15 K (kcal/mol): -1479.0569107611