Molecule SMILES: CCC(C)(C)CNC=O
Rotational constants A, B, C (GHz): 3.10915, 0.85574, 0.80374
Dipole moment mu (Debye): 3.5269
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1571.3351
Zero-point vibrational energy (Hartree): 0.215318
Internal energy at 0 K (Hartree): -405.589019
Internal energy at 298.15 K (Hartree): -405.577746
Enthalpy at 298.15 K (Hartree): -405.576802
Free energy at 298.15 K (Hartree): -405.625839
Heat capacity at 298.15 K (cal/mol K): 40.988
Atomization energy at 0 K (kcal/mol): -2201.9792817201
Atomization energy at 298.15 K (kcal/mol): -2216.2350311821
Atomization enthalpy at 298.15 K (kcal/mol): -2229.868919225
Atomization free energy at 298.15 K (kcal/mol): -2042.0937535741