Molecule SMILES: CCc1ccnn1C=O
Rotational constants A, B, C (GHz): 2.10732, 1.64456, 0.99017
Dipole moment mu (Debye): 4.9262
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1185.2817
Zero-point vibrational energy (Hartree): 0.136917
Internal energy at 0 K (Hartree): -418.049686
Internal energy at 298.15 K (Hartree): -418.041387
Enthalpy at 298.15 K (Hartree): -418.040443
Free energy at 298.15 K (Hartree): -418.082946
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1715.966658621
Atomization energy at 298.15 K (kcal/mol): -1725.868123132
Atomization enthalpy at 298.15 K (kcal/mol): -1735.35103914
Atomization free energy at 298.15 K (kcal/mol): -1600.3374577181