Molecule SMILES: OC1C2CC1C21CCO1
Rotational constants A, B, C (GHz): 4.10104, 1.23871, 1.08894
Dipole moment mu (Debye): 0.7989
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1135.1647
Zero-point vibrational energy (Hartree): 0.159676
Internal energy at 0 K (Hartree): -422.950066
Internal energy at 298.15 K (Hartree): -422.942248
Enthalpy at 298.15 K (Hartree): -422.941303
Free energy at 298.15 K (Hartree): -422.982429
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1813.9867019661
Atomization energy at 298.15 K (kcal/mol): -1825.9677313031
Atomization enthalpy at 298.15 K (kcal/mol): -1836.636011812
Atomization free energy at 298.15 K (kcal/mol): -1684.7838538841