Molecule SMILES: Cc1cnn(c1C)C=O
Rotational constants A, B, C (GHz): 3.28121, 1.27562, 0.92913
Dipole moment mu (Debye): 5.1482
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1227.7026
Zero-point vibrational energy (Hartree): 0.135679
Internal energy at 0 K (Hartree): -418.056556
Internal energy at 298.15 K (Hartree): -418.047657
Enthalpy at 298.15 K (Hartree): -418.046713
Free energy at 298.15 K (Hartree): -418.090854
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1720.277645451
Atomization energy at 298.15 K (kcal/mol): -1729.8026045621
Atomization enthalpy at 298.15 K (kcal/mol): -1739.2855205701
Atomization free energy at 298.15 K (kcal/mol): -1605.29979889