Molecule SMILES: CCCC1(CC1)CC=O
Rotational constants A, B, C (GHz): 1.61508, 1.28174, 0.81023
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1517.1344
Zero-point vibrational energy (Hartree): 0.203322
Internal energy at 0 K (Hartree): -388.295885
Internal energy at 298.15 K (Hartree): -388.285329
Enthalpy at 298.15 K (Hartree): -388.284385
Free energy at 298.15 K (Hartree): -388.332842
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -2166.9818497721
Atomization energy at 298.15 K (kcal/mol): -2180.7995979521
Atomization enthalpy at 298.15 K (kcal/mol): -2193.84048999
Atomization free energy at 298.15 K (kcal/mol): -2014.1758781641