Molecule SMILES: CCC(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.85357, 1.47891, 1.34887
Dipole moment mu (Debye): 3.3182
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1069.3029
Zero-point vibrational energy (Hartree): 0.186481
Internal energy at 0 K (Hartree): -366.310682
Internal energy at 298.15 K (Hartree): -366.300388
Enthalpy at 298.15 K (Hartree): -366.299444
Free energy at 298.15 K (Hartree): -366.345932
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -1931.5109800491
Atomization energy at 298.15 K (kcal/mol): -1943.7147750811
Atomization enthalpy at 298.15 K (kcal/mol): -1955.570302618
Atomization free energy at 298.15 K (kcal/mol): -1793.1383429501