Molecule SMILES: CC1(C)C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.71959, 1.41884, 1.25937
Dipole moment mu (Debye): 4.5677
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1093.7837
Zero-point vibrational energy (Hartree): 0.159552
Internal energy at 0 K (Hartree): -423.069122
Internal energy at 298.15 K (Hartree): -423.060767
Enthalpy at 298.15 K (Hartree): -423.059823
Free energy at 298.15 K (Hartree): -423.101657
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1888.6954134701
Atomization energy at 298.15 K (kcal/mol): -1900.3394704741
Atomization enthalpy at 298.15 K (kcal/mol): -1911.008378492
Atomization free energy at 298.15 K (kcal/mol): -1759.600496936