Molecule SMILES: CCC(C)C(N)=O
Rotational constants A, B, C (GHz): 4.11559, 1.64088, 1.48703
Dipole moment mu (Debye): 3.3976
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 917.7567
Zero-point vibrational energy (Hartree): 0.158399
Internal energy at 0 K (Hartree): -327.024699
Internal energy at 298.15 K (Hartree): -327.015444
Enthalpy at 298.15 K (Hartree): -327.0145
Free energy at 298.15 K (Hartree): -327.059628
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1656.2447445641
Atomization energy at 298.15 K (kcal/mol): -1666.4342357061
Atomization enthalpy at 298.15 K (kcal/mol): -1676.511402737
Atomization free energy at 298.15 K (kcal/mol): -1540.168757253