Molecule SMILES: CC1CC2(CC2O)O1
Rotational constants A, B, C (GHz): 4.13468, 1.4085, 1.27608
Dipole moment mu (Debye): 1.2607
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1023.2739
Zero-point vibrational energy (Hartree): 0.152073
Internal energy at 0 K (Hartree): -384.90403
Internal energy at 298.15 K (Hartree): -384.895811
Enthalpy at 298.15 K (Hartree): -384.894867
Free energy at 298.15 K (Hartree): -384.936801
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1688.94674859
Atomization energy at 298.15 K (kcal/mol): -1699.7869665651
Atomization enthalpy at 298.15 K (kcal/mol): -1709.863506087
Atomization free energy at 298.15 K (kcal/mol): -1569.1270425851