Molecule SMILES: CCC(C)NC(N)=O
Rotational constants A, B, C (GHz): 2.94571, 1.25132, 1.0505
Dipole moment mu (Debye): 3.3611
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1221.4535
Zero-point vibrational energy (Hartree): 0.176367
Internal energy at 0 K (Hartree): -382.376231
Internal energy at 298.15 K (Hartree): -382.36637
Enthalpy at 298.15 K (Hartree): -382.365426
Free energy at 298.15 K (Hartree): -382.411403
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -1824.0393961461
Atomization energy at 298.15 K (kcal/mol): -1835.6257223221
Atomization enthalpy at 298.15 K (kcal/mol): -1846.888253854
Atomization free energy at 298.15 K (kcal/mol): -1691.995187312