Molecule SMILES: CCCN1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.1693, 0.84864, 0.75799
Dipole moment mu (Debye): 3.5389
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1634.0648
Zero-point vibrational energy (Hartree): 0.193426
Internal energy at 0 K (Hartree): -404.385591
Internal energy at 298.15 K (Hartree): -404.375284
Enthalpy at 298.15 K (Hartree): -404.37434
Free energy at 298.15 K (Hartree): -404.421959
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -2074.669000782
Atomization energy at 298.15 K (kcal/mol): -2087.7538184501
Atomization enthalpy at 298.15 K (kcal/mol): -2100.201714483
Atomization free energy at 298.15 K (kcal/mol): -1927.8708003401