Molecule SMILES: CCc1ccn(n1)C=O
Rotational constants A, B, C (GHz): 3.96154, 0.97963, 0.83225
Dipole moment mu (Debye): 4.266
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1382.5586
Zero-point vibrational energy (Hartree): 0.13648
Internal energy at 0 K (Hartree): -418.053502
Internal energy at 298.15 K (Hartree): -418.045064
Enthalpy at 298.15 K (Hartree): -418.04412
Free energy at 298.15 K (Hartree): -418.087547
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1718.361232965
Atomization energy at 298.15 K (kcal/mol): -1728.1754737251
Atomization enthalpy at 298.15 K (kcal/mol): -1737.6583897331
Atomization free energy at 298.15 K (kcal/mol): -1603.224626627