Molecule SMILES: CC1OC2C1C1CC21O
Rotational constants A, B, C (GHz): 4.04514, 1.21032, 1.13446
Dipole moment mu (Debye): 0.889
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1140.6591
Zero-point vibrational energy (Hartree): 0.158579
Internal energy at 0 K (Hartree): -422.964399
Internal energy at 298.15 K (Hartree): -422.956339
Enthalpy at 298.15 K (Hartree): -422.955395
Free energy at 298.15 K (Hartree): -422.996494
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1822.9807884631
Atomization energy at 298.15 K (kcal/mol): -1834.8099606221
Atomization enthalpy at 298.15 K (kcal/mol): -1845.47886864
Atomization free energy at 298.15 K (kcal/mol): -1693.6097679691