Molecule SMILES: CC1(CC1)OCC=O
Rotational constants A, B, C (GHz): 4.83351, 1.0166, 0.94129
Dipole moment mu (Debye): 2.9053
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1256.1392
Zero-point vibrational energy (Hartree): 0.150145
Internal energy at 0 K (Hartree): -384.924694
Internal energy at 298.15 K (Hartree): -384.915647
Enthalpy at 298.15 K (Hartree): -384.914703
Free energy at 298.15 K (Hartree): -384.95939
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1701.913594566
Atomization energy at 298.15 K (kcal/mol): -1712.234235089
Atomization enthalpy at 298.15 K (kcal/mol): -1722.310774611
Atomization free energy at 298.15 K (kcal/mol): -1583.301843386