Molecule SMILES: CC1CCC2(CC2O)O1
Rotational constants A, B, C (GHz): 2.71728, 1.24334, 1.20237
Dipole moment mu (Debye): 0.7461
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1183.2668
Zero-point vibrational energy (Hartree): 0.181926
Internal energy at 0 K (Hartree): -424.21845
Internal energy at 298.15 K (Hartree): -424.209341
Enthalpy at 298.15 K (Hartree): -424.208397
Free energy at 298.15 K (Hartree): -424.252687
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1982.0574575081
Atomization energy at 298.15 K (kcal/mol): -1995.0054782141
Atomization enthalpy at 298.15 K (kcal/mol): -2006.860378242
Atomization free energy at 298.15 K (kcal/mol): -1840.6595995201