Molecule SMILES: CC1(O)C2CCC1OC2
Rotational constants A, B, C (GHz): 2.26993, 1.95649, 1.55561
Dipole moment mu (Debye): 1.5715
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 978.6831
Zero-point vibrational energy (Hartree): 0.184737
Internal energy at 0 K (Hartree): -424.241408
Internal energy at 298.15 K (Hartree): -424.233556
Enthalpy at 298.15 K (Hartree): -424.232612
Free energy at 298.15 K (Hartree): -424.273026
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1996.46380913
Atomization energy at 298.15 K (kcal/mol): -2010.2006086491
Atomization enthalpy at 298.15 K (kcal/mol): -2022.055508677
Atomization free energy at 298.15 K (kcal/mol): -1853.422505071