Molecule SMILES: CC1(O)C2CCCOC12
Rotational constants A, B, C (GHz): 2.87274, 1.3107, 1.20159
Dipole moment mu (Debye): 0.9942
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1148.231
Zero-point vibrational energy (Hartree): 0.1827
Internal energy at 0 K (Hartree): -424.210953
Internal energy at 298.15 K (Hartree): -424.202041
Enthalpy at 298.15 K (Hartree): -424.201097
Free energy at 298.15 K (Hartree): -424.244393
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1977.3530225351
Atomization energy at 298.15 K (kcal/mol): -1990.424662514
Atomization enthalpy at 298.15 K (kcal/mol): -2002.279562542
Atomization free energy at 298.15 K (kcal/mol): -1835.455039874