Molecule SMILES: CCC(CC=O)C1CC1
Rotational constants A, B, C (GHz): 2.22701, 0.99339, 0.73507
Dipole moment mu (Debye): 2.8284
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1588.6553
Zero-point vibrational energy (Hartree): 0.203374
Internal energy at 0 K (Hartree): -388.293018
Internal energy at 298.15 K (Hartree): -388.282487
Enthalpy at 298.15 K (Hartree): -388.281543
Free energy at 298.15 K (Hartree): -388.329672
Heat capacity at 298.15 K (cal/mol K): 37.823
Atomization energy at 0 K (kcal/mol): -2165.1827814691
Atomization energy at 298.15 K (kcal/mol): -2179.0162173741
Atomization enthalpy at 298.15 K (kcal/mol): -2192.057109412
Atomization free energy at 298.15 K (kcal/mol): -2012.1866746341