Molecule SMILES: C1CC2(CC2)C(=O)OC1
Rotational constants A, B, C (GHz): 2.5143, 1.71495, 1.15369
Dipole moment mu (Debye): 4.3601
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1085.0674
Zero-point vibrational energy (Hartree): 0.161158
Internal energy at 0 K (Hartree): -423.065042
Internal energy at 298.15 K (Hartree): -423.057181
Enthalpy at 298.15 K (Hartree): -423.056237
Free energy at 298.15 K (Hartree): -423.097629
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1886.1351767501
Atomization energy at 298.15 K (kcal/mol): -1898.0892232
Atomization enthalpy at 298.15 K (kcal/mol): -1908.758131218
Atomization free energy at 298.15 K (kcal/mol): -1757.072890684