Molecule SMILES: CCC(CC=O)N1CC1
Rotational constants A, B, C (GHz): 2.29193, 1.03843, 0.76337
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1522.3088
Zero-point vibrational energy (Hartree): 0.191593
Internal energy at 0 K (Hartree): -404.327804
Internal energy at 298.15 K (Hartree): -404.317504
Enthalpy at 298.15 K (Hartree): -404.31656
Free energy at 298.15 K (Hartree): -404.364219
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -2038.4071381991
Atomization energy at 298.15 K (kcal/mol): -2051.49634843
Atomization enthalpy at 298.15 K (kcal/mol): -2063.944244463
Atomization free energy at 298.15 K (kcal/mol): -1891.6384306801