Molecule SMILES: CC1C2OC(C)C12CO
Rotational constants A, B, C (GHz): 2.02922, 1.40854, 1.23271
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1184.5015
Zero-point vibrational energy (Hartree): 0.180925
Internal energy at 0 K (Hartree): -424.182426
Internal energy at 298.15 K (Hartree): -424.172767
Enthalpy at 298.15 K (Hartree): -424.171822
Free energy at 298.15 K (Hartree): -424.21671
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -1959.4520732921
Atomization energy at 298.15 K (kcal/mol): -1972.0549640481
Atomization enthalpy at 298.15 K (kcal/mol): -1983.909236567
Atomization free energy at 298.15 K (kcal/mol): -1818.083708227