Molecule SMILES: CCC1(C)CCCC1=O
Rotational constants A, B, C (GHz): 2.38565, 1.38952, 1.14358
Dipole moment mu (Debye): 2.5783
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1224.518
Zero-point vibrational energy (Hartree): 0.205398
Internal energy at 0 K (Hartree): -388.338617
Internal energy at 298.15 K (Hartree): -388.328949
Enthalpy at 298.15 K (Hartree): -388.328005
Free energy at 298.15 K (Hartree): -388.372859
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -2193.7965643601
Atomization energy at 298.15 K (kcal/mol): -2208.1715405321
Atomization enthalpy at 298.15 K (kcal/mol): -2221.21243257
Atomization free energy at 298.15 K (kcal/mol): -2039.2869058171