Molecule SMILES: CCC1(O)CCC(C)=C1
Rotational constants A, B, C (GHz): 2.82209, 1.08415, 0.95385
Dipole moment mu (Debye): 1.4819
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1395.1936
Zero-point vibrational energy (Hartree): 0.204246
Internal energy at 0 K (Hartree): -388.318759
Internal energy at 298.15 K (Hartree): -388.308494
Enthalpy at 298.15 K (Hartree): -388.30755
Free energy at 298.15 K (Hartree): -388.353654
Heat capacity at 298.15 K (cal/mol K): 38.569
Atomization energy at 0 K (kcal/mol): -2181.3354906381
Atomization energy at 298.15 K (kcal/mol): -2195.335843937
Atomization enthalpy at 298.15 K (kcal/mol): -2208.376735975
Atomization free energy at 298.15 K (kcal/mol): -2027.235595472