Molecule SMILES: CCCC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.03864, 0.79222, 0.77411
Dipole moment mu (Debye): 2.4561
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1648.3418
Zero-point vibrational energy (Hartree): 0.205005
Internal energy at 0 K (Hartree): -425.407707
Internal energy at 298.15 K (Hartree): -425.397265
Enthalpy at 298.15 K (Hartree): -425.396321
Free energy at 298.15 K (Hartree): -425.443776
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -2100.4753084071
Atomization energy at 298.15 K (kcal/mol): -2114.3639651041
Atomization enthalpy at 298.15 K (kcal/mol): -2127.404857142
Atomization free energy at 298.15 K (kcal/mol): -1946.8560851351