Molecule SMILES: CC(C)(C)CNC=O
Rotational constants A, B, C (GHz): 3.463, 1.22109, 1.14616
Dipole moment mu (Debye): 3.5399
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1164.8583
Zero-point vibrational energy (Hartree): 0.186902
Internal energy at 0 K (Hartree): -366.30368
Internal energy at 298.15 K (Hartree): -366.293825
Enthalpy at 298.15 K (Hartree): -366.292881
Free energy at 298.15 K (Hartree): -366.338266
Heat capacity at 298.15 K (cal/mol K): 36.01
Atomization energy at 0 K (kcal/mol): -1927.117162031
Atomization energy at 298.15 K (kcal/mol): -1939.5964335141
Atomization enthalpy at 298.15 K (kcal/mol): -1951.451961051
Atomization free energy at 298.15 K (kcal/mol): -1788.327858956