Molecule SMILES: C1OC1C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.7967, 1.07951, 1.05823
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1244.2974
Zero-point vibrational energy (Hartree): 0.185236
Internal energy at 0 K (Hartree): -387.055261
Internal energy at 298.15 K (Hartree): -387.047726
Enthalpy at 298.15 K (Hartree): -387.046782
Free energy at 298.15 K (Hartree): -387.087606
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -2016.33074407
Atomization energy at 298.15 K (kcal/mol): -2030.2670914511
Atomization enthalpy at 298.15 K (kcal/mol): -2042.121991479
Atomization free energy at 298.15 K (kcal/mol): -1874.001662726