Molecule SMILES: CC1(CO)CCC2OC12
Rotational constants A, B, C (GHz): 2.78807, 1.32908, 1.16582
Dipole moment mu (Debye): 0.9632
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1149.1304
Zero-point vibrational energy (Hartree): 0.182659
Internal energy at 0 K (Hartree): -424.220527
Internal energy at 298.15 K (Hartree): -424.211667
Enthalpy at 298.15 K (Hartree): -424.210723
Free energy at 298.15 K (Hartree): -424.253639
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -1983.3607937011
Atomization energy at 298.15 K (kcal/mol): -1996.465064148
Atomization enthalpy at 298.15 K (kcal/mol): -2008.319964176
Atomization free energy at 298.15 K (kcal/mol): -1841.2569880881