Molecule SMILES: CC(C)C1C2NC1C2=O
Rotational constants A, B, C (GHz): 3.54422, 1.02068, 0.96865
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1314.3423
Zero-point vibrational energy (Hartree): 0.170467
Internal energy at 0 K (Hartree): -403.097761
Internal energy at 298.15 K (Hartree): -403.088928
Enthalpy at 298.15 K (Hartree): -403.087984
Free energy at 298.15 K (Hartree): -403.131375
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1894.395705226
Atomization energy at 298.15 K (kcal/mol): -1906.6283656721
Atomization enthalpy at 298.15 K (kcal/mol): -1917.890269695
Atomization free energy at 298.15 K (kcal/mol): -1759.2403067701