Molecule SMILES: CCc1ccn[nH]c1=O
Rotational constants A, B, C (GHz): 2.91468, 1.41582, 1.02594
Dipole moment mu (Debye): 2.6892
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1156.1811
Zero-point vibrational energy (Hartree): 0.138152
Internal energy at 0 K (Hartree): -418.06052
Internal energy at 298.15 K (Hartree): -418.05252
Enthalpy at 298.15 K (Hartree): -418.051576
Free energy at 298.15 K (Hartree): -418.093323
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1722.765091127
Atomization energy at 298.15 K (kcal/mol): -1732.8541808291
Atomization enthalpy at 298.15 K (kcal/mol): -1742.3370968371
Atomization free energy at 298.15 K (kcal/mol): -1606.8491186111