Molecule SMILES: CC(C)C1=CCNC1=O
Rotational constants A, B, C (GHz): 2.6822, 1.29275, 1.08372
Dipole moment mu (Debye): 3.7191
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1219.7871
Zero-point vibrational energy (Hartree): 0.171274
Internal energy at 0 K (Hartree): -403.212277
Internal energy at 298.15 K (Hartree): -403.203018
Enthalpy at 298.15 K (Hartree): -403.202073
Free energy at 298.15 K (Hartree): -403.246269
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1966.25552587
Atomization energy at 298.15 K (kcal/mol): -1978.2208674821
Atomization enthalpy at 298.15 K (kcal/mol): -1989.482143996
Atomization free energy at 298.15 K (kcal/mol): -1831.3373258161