Molecule SMILES: CC1(C)C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.11466, 1.84631, 1.42842
Dipole moment mu (Debye): 0.6603
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1018.4409
Zero-point vibrational energy (Hartree): 0.156678
Internal energy at 0 K (Hartree): -422.96481
Internal energy at 298.15 K (Hartree): -422.956182
Enthalpy at 298.15 K (Hartree): -422.955238
Free energy at 298.15 K (Hartree): -422.997472
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1823.2386946621
Atomization energy at 298.15 K (kcal/mol): -1834.711441709
Atomization enthalpy at 298.15 K (kcal/mol): -1845.3803497271
Atomization free energy at 298.15 K (kcal/mol): -1694.223471771